articles
- Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design. 64:6273-6299. 2021
- Novel Functionalized Cannabinoid Receptor Probes: Development of Exceptionally Potent Agonists. 64:3870-3884. 2021
- Structure-Activity Relationship and Biological Investigation of SR18292 (16), a Suppressor of Glucagon-Induced Glucose Production. 64:980-990. 2021
- Positron Emission Tomography Imaging of the Endocannabinoid System: Opportunities and Challenges in Radiotracer Development. 64:123-149. 2020
- Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1. 63:15639-15654. 2020
- Two for the Price of One: Heterobivalent Ligand Design Targeting Two Binding Sites on Voltage-Gated Sodium Channels Slows Ligand Dissociation and Enhances Potency. 63:12773-12785. 2020
- Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. 63:11100-11120. 2020
- Engineering of a Potent, Long-Acting NPY2R Agonist for Combination with a GLP-1R Agonist as a Multi-Hormonal Treatment for Obesity. 63:9660-9671. 2020
- Characterization of TnmH as an O-Methyltransferase Revealing Insights into Tiancimycin Biosynthesis and Enabling a Biocatalytic Strategy To Prepare Antibody-Tiancimycin Conjugates. 63:8432-8441. 2020
- Optimization of the Linker Domain in a Dimeric Compound that Degrades an r(CUG) Repeat Expansion in Cells. 63:7827-7839. 2020
- Salicylanilide Analog Minimizes Relapse of Clostridioides difficile Infection in Mice. 63:6898-6908. 2020
- The Druggability of Solute Carriers. 63:3834-3867. 2020
- How We Think about Targeting RNA with Small Molecules. 63:8880-8900. 2020
- Disrupting the conserved salt bridge in the trimerization of influenza A nucleoprotein. 63:205-215. 2020
- Highly selective inhibition of tyrosine kinase 2 (TYK2) for the treatment of autoimmune diseases: discovery of the allosteric inhibitor BMS-986165. 62:8973-8995. 2019
- Identification of N-methyl nicotinamide and N-methyl pyridazine-3-carboxamide pseudokinase domain ligands as highly selective allosteric inhibitors of tyrosine kinase 2 (TYK2). 62:8953-8972. 2019
- Design, synthesis, and evaluation of F-18-labeled monoacylglycerol lipase inhibitors as novel positron emission tomography probes. 62:8866-8872. 2019
- Design and evaluation of highly selective human immunoproteasome inhibitors reveal a compensatory process that preserves immune cell viability. 62:7032-7041. 2019
- Late-stage functionalization of platensimycin leading to multiple analogues with improved antibacterial activity in vitro and in vivo. 62:6682-6693. 2019
- Design and identification of a novel, functionally subtype selective GABA(A) positive allosteric modulator (PF-06372865). 62:5773-5796. 2019
- Leveraging a low-affinity diazaspiro orthosteric fragment to reduce dopamine D3 receptor (D3R) ligand promiscuity across highly conserved aminergic G-protein-coupled receptors (GPCRs). 62:5132-5147. 2019
- Design, synthesis, and preclinical characterization of selective factor D inhibitors targeting the alternative complement pathway. 62:4656-4668. 2019
- Structure- and ligand-based discovery of chromane arylsulfonamide Nav1.7 inhibitors for the treatment of chronic pain. 62:4091-4109. 2019
- Design, synthesis, and evaluation of reversible and irreversible monoacylglycerol lipase positron emission tomography (PET) tracers using a "tail switching" strategy on a piperazinyl azetidine skeleton. 62:3336-3353. 2019
- Structural basis of TLR2/TLR1 activation by the synthetic agonist diprovocim. 62:2938-2949. 2019
- Alkyl sulfinates: radical precursors enabling drug discovery. 62:2256-2264. 2019
- Design and synthesis of a novel and selective kappa opioid receptor (KOR) antagonist (BTRX-335140). 62:1761-1780. 2019
- Optimization of pan-pim kinase activity and oral bioavailability leading to diaminopyrazole (GDC-0339) for the treatment of multiple myeloma. 62:2140-2153. 2019
- Structural basis of altered potency and efficacy displayed by a major in vivo metabolite of the antidiabetic PPARγ drug pioglitazone. 62:2008-2023. 2019
- Discovery and optimization of selective and in vivo active inhibitors of the lysophosphatidylserine lipase α/β-hydrolase domain-containing 12 (ABHD12). 62:1643-1656. 2019
- Discovery and lead optimization of atropisomer D1 agonists with reduced desensitization. 61:11384-11397. 2018
- Identification and profiling of hydantoins - a novel class of potent antimycobacterial DprE1 inhibitors. 61:11221-11249. 2018
- Semisynthesis of platensimycin derivatives with antibiotic activities in mice via Suzuki-Miyaura cross-coupling reactions. 61:11341-11348. 2018
- Discovery of 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo 2,3-b pyridin-5-yObenzamide: a potent, selective, and orally bioavailable retinoic acid receptor related orphan receptor C2 inverse agonist. 61:10415-10439. 2018
- Hydroxybiphenylamide GroEL/ES inhibitors are potent antibacterials against planktonic and biofilm forms of Staphylococcus aureus. 61:10651-10664. 2018
- Identification of cyanamide-based janus kinase 3 (JAK3) covalent inhibitors. 61:10665-10699. 2018
- Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A. 61:10588-10601. 2018
- Structure-activity relationships in metal-binding pharmacophores for influenza endonuclease. 61:10206-10217. 2018
- GNE-371, a potent and selective chemical probe for the second bromodomains of human transcription-initiation-factor TFIID subunit 1 and transcription-initiation-factor TFIID subunit 1-like. 61:9301-9315. 2018
- Identification of ABX-1431, a selective inhibitor of monoacylglycerol lipase and clinical candidate for treatment of neurological disorders. 61:9062-9084. 2018
- Kinase inhibitors for the treatment of immunological disorders: recent advances. 61:9030-9058. 2018
- Discovery and structure-based optimization of benzimidazole-derived activators of SOS1-mediated nucleotide exchange on RAS. 61:8875-8894. 2018
- Dual inhibition of TYK2 and JAK1 for the treatment of autoimmune diseases: discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). 61:8597-8612. 2018
- Optimization of a series of mu opioid receptor (MOR) agonists with high G protein signaling bias. 61:8895-8907. 2018
- 6-substituted hexamethylene amiloride (HMA) derivatives as potent and selective inhibitors of the human urokinase plasminogen activator for use in cancer. 61:8299-8320. 2018
- First SAR study for overriding NRAS mutant driven acute myeloid leukemia. 61:8353-8373. 2018
- Reevaluating the substrate specificity of the L-type amino acid transporter (LAT1). 61:7358-7373. 2018
- Sulfonamido-2-arylbenzoxazole GroEL/ES inhibitors as potent antibacterials against methicillin-resistant Staphylococcus aureus (MRSA). 61:7345-7357. 2018
- Discovery of aminopiperidine indoles that activate the guanine nucleotide exchange factor SOS1 and modulate RAS signaling. 61:6002-6017. 2018
- Inhibit or evade multidrug resistance P-glycoprotein in cancer treatment. 61:5108-5121. 2018
- Discovery of LSZ102, a potent, orally bioavailable selective estrogen receptor degrader (SERD) for the treatment of estrogen receptor positive breast cancer. 61:2837-2864. 2018
- Discovery of an orally bioavailable inhibitor of defective in cullin neddylation 1 (DCN1)-mediated cullin neddylation. 61:2694-2706. 2018
- Discovery of hydrolysis-resistant isoindoline N-Acyl amino acid analogues that stimulate mitochondrial respiration. 61:3224-3230. 2018
- Discovery of trifluoromethyl glycol carbamates as potent and selective covalent monoacylglycerol lipase (MAGL) inhibitors for treatment of neuroinflammation. 61:3008-3026. 2018
- Insights into the action of inhibitor enantiomers against histone lysine demethylase 5A. 61:3193-3208. 2018
- Piperidinyl ureas chemically control defective in cullin neddylation 1 (DCN1)-mediated cullin neddylation. 61:2680-2693. 2018
- Stapled, long-acting glucagon-like peptide 2 analog with efficacy in dextran sodium sulfate induced mouse colitis models. 61:3218-3223. 2018
- In vitro and in vivo evaluation of 11C-labeled azetidinecarboxylates for imaging monoacylglycerol lipase by PET imaging studies. 61:2278-2291. 2018
- Discovery of peptidomimetic antibody-drug conjugate linkers with enhanced protease specificity. 61:989-1000. 2018
- Discovery of potent and orally bioavailable dihydropyrazole GPR40 agonists. 61:681-694. 2018
- Identification of N-{cis-3-(methyl(7H-pyrrolo 2,3-d pyrimidin-4-yl)aminolcyclobutyl}propan e-1-sulfonamide (PF-04965842): a selective JAK1 clinical candidate for the treatment of autoimmune diseases. 61:1130-1152. 2018
- A dipolar cycloaddition reaction to access 6-methyl-4,5,6,7-tetrahydro-1H 1,2,3 triazolo 4,5-c pyridines enables the discovery synthesis and preclinical profiling of a P2X7 antagonist clinical candidate. 61:207-223. 2018
- A unique approach to design potent and selective cyclic adenosine monophosphate response element binding protein, binding protein (CBP) inhibitors. 60:10151-10171. 2017
- Discovery of small-molecule inhibitors of ubiquitin specific protease 7 (USP7) using integrated NMR and in silico techniques. 60:10056-10070. 2017
- Discovery of tropifexor (LJN452), a highly potent non-bile acid FXR agonist for the treatment of cholestatic liver diseases and nonalcoholic steatohepatitis (NASH). 60:9960-9973. 2017
- Azetidine and piperidine carbamates as efficient, covalent inhibitors of monoacylglycerol lipase. 60:9860-9873. 2017
- GNE-781, a highly advanced potent and selective bromodomain inhibitor of cyclic adenosine monophosphate response element binding protein, binding protein (CBP). 60:9162-9183. 2017
- Discovery of fragment-derived small molecules for in vivo inhibition of ketohexokinase (KHK). 60:7835-7849. 2017
- Informing the selection of screening hit series with in silico absorption, distribution, metabolism, excretion, and toxicity profiles. 60:6771-6780. 2017
- Adamantyl antiestrogens with novel side chains reveal a spectrum of activities in suppressing estrogen receptor mediated activities in breast cancer cells. 60:6321-6336. 2017
- Sustainable practices in medicinal chemistry Part 2: Green by design. 60:5955-5968. 2017
- Discovery of clinical candidate 1-{ (2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl methoxy}-7-methoxyi soquinoline-6-carboxamide (PF-06650833), a potent, selective inhibitor of interleukin-1 receptor associated kinase 4 (IRAK4), by fragment -based drug design. 60:5521-5542. 2017
- Structure-based design and synthesis of potent and selective matrix metalloproteinase 13 inhibitors. 60:5816-5825. 2017
- Design and discovery of N-(2-Methyl-5 '-morpholino-6 '-((tetrahydro-2H-pyran-4-yl)oxy)- 3,3 '-bipyridin -5-yl)-3-(trifluoromethyl)benzamide (RAF709): a potent, selective, and efficacious RAF inhibitor targeting RAS mutant cancers. 60:4869-4881. 2017
- 4-Methyl-6,7-dihydro-4H-triazolo 4,5-c pyridine-Based P2X7 Receptor Antagonists: Optimization of Pharmacokinetic Properties Leading to the Identification of a Clinical Candidate. 60:4559-4572. 2017
- Discovery of 5-azaindazole (GNE-955) as a potent pan-pim inhibitor with optimized bioavailability. 60:4458-4473. 2017
- Second generation triple-helical peptide inhibitors of matrix metalloproteinases. 60:3814-3827. 2017
- Structural basis of small-molecule aggregate induced inhibition of a protein protein interaction. 60:3511-3517. 2017
- Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-m ethyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through structure-based drug design: a high affinity irreversible inhibitor targeting oncogenic EGFR mutants with selectivity over wild-type EGFR. 60:3002-3019. 2017
- Seeking the elusive long-acting ozonide: discovery of artefenomel (OZ439). 60:2651-2653. 2017
- Design of a Janus kinase 3 (JAK3) specific inhibitor 1-(2s,5R)-5-((7H-pyrrolo 2,3-d pyrimidin-4-yl)amino)-2-methylpiperidin-1 -y1)prop-2-en-1-one (PF-06651600) allowing for the interrogation of JAK3 signaling in humans. 60:1971-1993. 2017
- Discovery of pyrrolidine-containing GPR40 agonists: stereochemistry effects a change in binding mode. 60:1417-1431. 2017
- Toward understanding the structural basis of partial agonism at the dopamine D-3 receptor. 60:580-593. 2017
- Aminomethyl-derived beta secretase (BACE1) inhibitors: engaging Gly230 without an anilide functionality. 60:386-402. 2017
- Triazole ureas act as diacylglycerol lipase inhibitors and prevent fasting-induced refeeding. 60:428-440. 2017
- Newly designed quinolinol inhibitors mitigate the effects of botulinum neurotoxin A in enzymatic, cell-based, and ex vivo assays. 60:338-348. 2017
- Vinblastine 20 ' amides: synthetic analogues that maintain or improve potency and simultaneously overcome Pgp-derived efflux and resistance. 60:7591-7604. 2017
- When does chemical elaboration induce a ligand to change its binding mode?. 60:128-145. 2017
- Design, synthesis, and biological activity of substrate competitive SMYD2 inhibitors. 59:11079-11097. 2016
- Discovery of a potent and selective in vivo probe (GNE-272) for the bromodomain of CBP/EP300. 59:10549-10563. 2016
- Probing the complex binding modes of the PPARγ partial agonist 2-chloro-N-(3-chloro-4-((5-chlorobenzo[d]thiazol-2-yl)thio)phenyl)-4-(tr ifluoromethyl)benzenesulfonamide (T2384) to orthosteric and allosteric sites with NMR spectroscopy. 59:10335-10341. 2016
- Discovery of a noncovalent, mutant-selective epidermal growth factor receptor inhibitor. 59:9080-9093. 2016
- The rational design, synthesis, and antimicrobial properties of thiophene derivatives that inhibit bacterial histidine kinases. 59:8830-8847. 2016
- Minimizing CYP2C9 inhibition of exposed-pyridine NAMPT (nicotinamide phosphoribosyltransferase) inhibitors. 59:8345-8368. 2016
- Hit-to-lead studies for the antimalarial tetrahydroisoquinolone carboxanilides. 59:7950-7962. 2016
- Searching for new leads for tuberculosis: design, synthesis, and biological evaluation of novel 2-quinolin-4-yloxyacetamides. 59:6709-6728. 2016
- Incorporation of phosphonate into benzonaphthyridine toll-like receptor 7 agonists for adsorption to aluminum hydroxide. 59:5868-5878. 2016
- Diving into the water: inducible binding conformations for BRD4, TAF1(2), BRD9, and CECR2 bromodomains. 59:5391-5402. 2016
- Discovery and structure-activity relationships of the neoseptins: a new class of toll-like receptor-4 (TLR4) agonists. 59:4812-4830. 2016
- Identification of a chemical probe for family VIII bromodomains through optimization of a fragment hit. 59:4800-4811. 2016
- DARC: Mapping surface topography by ray-casting for effective virtual screening at protein interaction sites. 59:4152-4170. 2016
- Methamphetamine vaccines: improvement through hapten design. 59:3878-3885. 2016
- Targeting mitogen-activated protein kinase-activated protein kinase 2 (MAPKAPK2, MK2): medicinal chemistry efforts to lead small molecule inhibitors to clinical trials. 59:3609-3634. 2016
- Novel analogues of (R)-5-(methylamino)-5,6-dihydro-4H-imidazo 4,5,1-ij quinolin-2(1H)-one (sumanirole) provide clues to dopamine D-2/D-3 receptor agonist selectivity. 59:2973-2988. 2016
- Investigations of enantiopure nicotine haptens using an adjuvanting carrier in anti-nicotine vaccine development. 59:2523-2529. 2016
- Rho kinase (ROCK) inhibitors and their therapeutic potential. 59:2269-2300. 2016
- Disrupting acetyl-lysine recognition: progress in the development of bromodomain inhibitors. 59:1271-1298. 2016
- Identification of SNAIL1 peptide-based irreversible lysine-specific demethylase 1-selective inactivators. 59:1531-1544. 2016
- The rational design of selective benzoxazepin inhibitors of the α-isoform of phosphoinositide 3-kinase culminating in the identification of (S)-2-((2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo f imidazo 1,2-d 1,4 oxazepin-9-yl)oxy)propanamide (GDC-0326). 59:985-1002. 2016
- Orexin receptor antagonists: new therapeutic agents for the treatment of insomnia. 59:504-530. 2016
- Patient-specific induced pluripotent stem cells for disease modeling and phenotypic drug discovery. 59:2-15. 2016
- Comprehensive analysis of structure-activity relationships of a-ketoheterocycles as sn-1-diacylglycerol lipase a inhibitors. 58:9742-9753. 2015
- Noncovalent mutant selective epidermal growth factor receptor inhibitors: a lead optimization case study. 58:8877-8895. 2015
- Discovery and optimization of a series of pyrimidine-based phosphodiesterase 10A (PDE10A) inhibitors through fragment screening, structure-based design, and parallel synthesis. 58:7888-7894. 2015
- Synthesis and biological evaluation of manassantin analogues for hypoxia-inducible factor 1α inhibition. 58:7659-7671. 2015
- Discovery and Optimization of Imidazopyridine-Based Inhibitors of Diacylglycerol Acyltransferase 2 (DGAT2). 58:7173-7185. 2015
- Functional profiling of 2-aminopyrimidine histamine H-4 receptor modulators. 58:7119-7127. 2015
- Discovery of a novel class of negative allosteric modulator of the dopamine D-2 receptor through fragmentation of a bitopic ligand. 58:6819-6843. 2015
- Isoform-selective and stereoselective inhibition of hypoxia inducible factor-2. 58:5930-5941. 2015
- Improving the pharmacokinetic and CYP inhibition profiles of azaxanthene-based glucocorticoid receptor modulators-identification of (S)-5-(2-(9-fluoro-2-(4-(2-hydroxypropan-2-yl)phenyl)-5H-chromeno[2,3-b]pyridin-5-yl)-2-methylpropanamido)-N-(tetrahydro-2H-pyran-4-yl)-1,3,4-thiadiazole-2-carboxamide (BMS-341). 58:4278-4290. 2015
- Identification of novel ROS inducers: quinone derivatives tethered to long hydrocarbon chains. 58:3739-3750. 2015
- Niraparib: A poly(ADP-ribose) polymerase (PARP) inhibitor for the treatment of tumors with defective homologous recombination. 58:3302-3314. 2015
- Utilizing structures of CYP2D6 and BACE1 complexes to reduce risk of drug-drug interactions with a novel series of centrally efficacious BACE1 inhibitors. 58:3223-3252. 2015
- Discovery of a series of efficient, centrally efficacious BACE1 inhibitors through structure-based drug design. 58:2678-2702. 2015
- Bis-aryl urea derivatives as potent and selective LIM kinase (Limk) inhibitors. 58:1846-1861. 2015
- Inhibiting the deubiquitinating enzymes (DUBs). 58:1581-1595. 2015
- A conjugate vaccine using enantiopure hapten imparts superior nicotine-binding capacity. 58:1005-1011. 2015
- Discovery of type II inhibitors of TGFβ-activated kinase 1 (TAK1) and mitogen-activated protein kinase kinase kinase kinase 2 (MAP4K2). 58:183-196. 2015
- 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors. 57:10112-10129. 2014
- Binding mode and potency of N-indolyloxopyridinyl-4-aminopropanyl-based inhibitors targeting Trypanosoma cruzi CYP51. 57:10162-10175. 2014
- Design and synthesis of highly potent and isoform selective JNK3 inhibitors: SAR studies on aminopyrazole derivatives. 57:10013-10030. 2014
- Discovery of selective and noncovalent diaminopyrimidine-based inhibitors of epidermal growth factor receptor containing the T790M resistance mutation. 57:10176-10191. 2014
- Lead optimization and modulation of hERG activity in a series of aminooxazoline xanthene β-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors. 57:9796-9810. 2014
- Development of a highly potent, novel M(5) positive allosteric modulator (PAM) demonstrating CNS exposure: 1-((1H-indazol-5-yl)sulfoneyl)-N-ethyl-N-(2-(trifluoromethyl)benzyl)pipe ridine-4-carboxamide (ML380). 57:7804-7810. 2014
- Synthesis and structure-activity relationships of pteridine dione and trione monocarboxylate transporter 1 inhibitors. 57:7317-7324. 2014
- 4-Aminopyridyl-based CYP51 inhibitors as anti-Trypanosoma cruzi drug leads with improved pharmacokinetic profile and in vivo potency. 57:6989-7005. 2014
- The extracellular entrance provides selectivity to serotonin 5-HT7 receptor antagonists with antidepressant-like behavior in vivo. 57:6879-6884. 2014
- Dual protonophore-chitinase inhibitors dramatically affect O. volvulus molting. 57:5792-5799. 2014
- Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain. 57:5800-5816. 2014
- Discovery, optimization, and biological evaluation of 5-(2-(trifluoromethyl)phenyl)indazoles as a novel class of transient receptor potential A1 (TRPA1) antagonists. 57:5129-5140. 2014
- Discovery of 2-[3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl]-3,5-dioxo-2,3,4,5-tetrahydro[1,2,4]triazine-6-carbonitrile (MGL-3196), a Highly Selective Thyroid Hormone Receptor β agonist in clinical trials for the treatment of dyslipidemia. 57:3912-3923. 2014
- Development of Pyrazolone and Isoxazol-5-one Cambinol Analogues as Sirtuin Inhibitors. 57:3283-3294. 2014
- Triaryl-substituted Schiff bases are high-affinity subtype-selective ligands for the estrogen receptor. 57:3532-3545. 2014
- Chromodomain antagonists that target the polycomb-group methyllysine reader protein chromobox homolog 7 (CBX7). 57:2874-2883. 2014
- Molecules that mimic apolipoprotein A-I: potential agents for treating atherosclerosis. 57:2169-2196. 2014
- Discovery of ledipasvir (GS-5885): a potent, once-daily oral NS5A inhibitor for the treatment of hepatitis C virus infection. 57:2033-2046. 2014
- A simple litmus test for aldehyde oxidase metabolism of heteroarenes. 57:1616-1620. 2014
- Imidazole aldoximes effective in assisting butyrylcholinesterase catalysis of organophosphate detoxification. 57:1378-1389. 2014
- 4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)pi perazine-1-carbothioamide (ML267), a Potent Inhibitor of Bacterial Phosphopantetheinyl Transferase That Attenuates Secondary Metabolism and Thwarts Bacterial Growth. 57:1063-1078. 2014
- Design, synthesis, and characterization of alpha-ketoheterocycles that additionally target the cytosolic port Cys269 of fatty acid amide hydrolase. 57:1079-1089. 2014
- Design, synthesis, and pharmacological evaluation of a novel series of pyridopyrazine-1,6-dione γ-secretase modulators. 57:1046-1062. 2014
- Discovery of 7-tetrahydropyran-2-yl chromans: β-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid β-protein (Aβ) in the central nervous system. 57:878-902. 2014
- Fragment-based identification of amides derived from trans-2-(pyridin-3-yl)cyclopropanecarboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). 57:770-792. 2014
- Identification of clinically viable quinolinol inhibitors of botulinum neurotoxin A light chain. 57:669-676. 2014
- Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 1. Discovery of a novel tool compound for in vivo proof-of-concept. 57:309-324. 2014
- Characterization of selective exosite-binding inhibitors of matrix metalloproteinase 13 that prevent articular cartilage degradation in vitro. 57:9598-9611. 2014
- Discovery of the first M5-selective and CNS penetrant negative allosteric modulator (NAM) of a muscarinic acetylcholine receptor: (S)-9b-(4-chlorophenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one (ML375). 56:9351-9355. 2013
- Development and optimization of piperidyl-1,2,3-triazole ureas as selective chemical probes of endocannabinoid biosynthesis. 56:8257-8269. 2013
- Discovery and optimization of piperidyl-1,2,3-triazole ureas as potent, selective, and in vivo-active inhibitors of α/β-hydrolase domain containing 6 (ABHD6). 56:8270-8279. 2013
- Benzazepinones and benzoxazepinones as antagonists of inhibitor of apoptosis proteins (IAPs) selective for the second baculovirus IAP repeat (BIR2) domain. 56:7772-7787. 2013
- Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3. 56:8032-8048. 2013
- Optimization of benzodiazepinones as selective inhibitors of the X-linked inhibitor of apoptosis protein (XIAP) second baculovirus IAP repeat (BIR2) domain. 56:7788-7803. 2013
- Targeting botulinum A cellular toxicity: a prodrug approach. 56:7870-7879. 2013
- Identification of a novel series of orexin receptor antagonists with a distinct effect on sleep architecture for the treatment of insomnia. 56:7590-7607. 2013
- Rational development of 4-aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-chagas agents. 56:7651-7668. 2013
- Structure-kinetic relationships--an overlooked parameter in hit-to-lead optimization: a case of cyclopentylamines as chemokine receptor 2 antagonists. 56:7706-7714. 2013
- A fundamental relationship between hydrophobic properties and biological activity for the duocarmycin class of DNA-alkylating antitumor drugs: hydrophobic-binding-driven bonding. 56:6845-6857. 2013
- Selectivity data: assessment, predictions, concordance, and implications. 56:6991-7002. 2013
- Stabilized cyclopropane analogs of the splicing inhibitor FD-895. 56:6576-6582. 2013
- Structure-based discovery of novel amide-containing nicotinamide phosphoribosyltransferase (nampt) inhibitors.. 56:6413-6433. 2013
- Sustainable practices in medicinal chemistry: current state and future directions. 56:6007-6021. 2013
- Synthesis, structure-activity relationships, and in vivo efficacy of the novel potent and selective anaplastic lymphoma kinase (ALK) inhibitor 5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine (LDK378) currently in phase 1 and phase 2 clinical trials. 56:5675-5690. 2013
- Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (Nampt) inhibitors. 56:4921-4937. 2013
- Identification of C-2 hydroxyethyl imidazopyrrolopyridines as potent JAK1 inhibitors with favorable physicochemical properties and high selectivity over JAK2. 56:4764-4785. 2013
- Lead optimization of a 4-aminopyridine benzamide scaffold to identify potent, selective, and orally bioavailable TYK2 inhibitors. 56:4521-4536. 2013
- Efficacious cyclic N-acyl O-amino phenol duocarmycin prodrugs. 56:4104-4115. 2013
- Probing the role of the vancomycin E-ring aryl chloride: selective divergent synthesis and evaluation of alternatively substituted E-ring analogues. 56:4116-4124. 2013
- Probing active cocaine vaccination performance through catalytic and noncatalytic hapten design. 56:3701-3709. 2013
- Synthesis and biological evaluation of urea derivatives as highly potent and selective rho kinase inhibitors. 56:3568-3581. 2013
- Spirocyclic β-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid β in a higher species. 56:3379-3403. 2013
- Thiophene-core estrogen receptor ligands having superagonist activity. 56:3346-3366. 2013
- Optimization of chloronitrobenzamides (CNBs) as therapeutic leads for human African trypanosomiasis (HAT). 56:2850-2860. 2013
- Development of inhibitors of the PAS-B domain of the HIF-2α transcription factor. 56:1739-1747. 2013
- A remarkable series of vinblastine analogues displaying enhanced activity and an unprecedented tubulin binding steric tolerance: C20' urea derivatives. 56:628-639. 2013
- Discovery, synthesis, and structure-based optimization of a series of n-(tert-butyl)-2-(n-arylamido)-2-(pyridin-3-yl) acetamides (ml188) as potent noncovalent small molecule inhibitors of the severe acute respiratory syndrome coronavirus (sars-cov) 3cl protease. 56:534-546. 2013
- Total synthesis and evaluation of vinblastine analogues containing systematic deep-seated modifications in the vindoline subunit ring system: Core redesign. 56:483-495. 2013
- Investigating the effects of a hydrolytically stable hapten and a Th1 adjuvant on heroin vaccine performance. 55:10776-10780. 2012
- Discovery of highly potent, selective, and brain-penetrable leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors. 55:9416-9433. 2012
- Discovery of selective and potent inhibitors of gram-positive bacterial thymidylate kinase (TMK). 55:10010-10021. 2012
- Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit. 55:9831-9837. 2012
- Development of oseltamivir phosphonate congeners as anti-influenza agents. 55:8657-8670. 2012
- Pharmacokinetic optimization of class-selective histone deacetylase inhibitors and identification of associated candidate predictive biomarkers of hepatocellular carcinoma tumor response. 55:8903-8925. 2012
- Enhanced anti-influenza agents conjugated with anti-inflammatory activity. 55:8493-8501. 2012
- Discovery of piragliatin--first glucokinase activator studied in type 2 diabetic patients. 55:7021-7036. 2012
- Molecular determinants of selectivity and efficacy at the dopamine D3 receptor. 55:6689-6699. 2012
- Investigations on the 1-(2-biphenyl)piperazine motif: Identification of new potent and selective ligands for the serotonin(7) (5-ht7) receptor with agonist or antagonist action in vitro or ex vivo. 55:6375-6380. 2012
- Diphenylpyridylethanamine (DPPE) derivatives as cholesteryl ester transfer protein (CETP) inhibitors. 55:6162-6175. 2012
- Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. 55:6176-6193. 2012
- Lead optimization of antimalarial propafenone analogues. 55:6087-6093. 2012
- A novel, unusually efficacious duocarmycin carbamate prodrug that releases no residual byproduct. 55:5878-5886. 2012
- Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors. 55:5901-5921. 2012
- Discovery of selective LRRK2 inhibitors guided by computational analysis and molecular modeling. 55:5536-5545. 2012
- Identification of HIV-1 inhibitors targeting the nucleocapsid protein. 55:4968-4977. 2012
- Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. 55:4640-4651. 2012
- Discovery of a potent small-molecule antagonist of inhibitor of apoptosis (IAP) proteins and clinical candidate for the treatment of cancer (GDC-0152). 55:4101-4113. 2012
- Imidazolopiperazines: Lead optimization of the second-generation antimalarial agents. 55:4244-4273. 2012
- Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. 55:4205-4219. 2012
- Optimization of adenosine 5 '-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening. 55:4297-4308. 2012
- 1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia. 55:2945-2959. 2012
- Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1. 55:2803-2810. 2012
- Potent and selective aminopyrimidine-based B-Raf inhibitors with favorable physicochemical and pharmacokinetic properties. 55:2869-2881. 2012
- 2-(Pyrrolidin-1-yl)ethyl-3,4-dihydroisoquinolin-1(2H)-one Derivatives as Potent and Selective Histamine-3 Receptor Antagonists. 55:2452-2468. 2012
- Development of Toxoplasma gondii calcium-dependent protein kinase 1 (TgCDPK1) inhibitors with potent anti-toxoplasma activity. 55:2416-2426. 2012
- Identification and structure-activity relationships of a novel series of estrogen receptor ligands based on 7-thiabicyclo 2.2.1 hept-2-ene-7-oxide. 55:2324-2341. 2012
- Novel targeted system to deliver chemotherapeutic drugs to EphA2-expressing cancer cells. 55:2427-2436. 2012
- Synthesis and evaluation of sulfonylnitrophenylthiazoles (SNPTs) as thyroid hormone receptor-coactivator interaction inhibitors. 55:2301-2310. 2012
- Rapid development of piperidine carboxamides as potent and selective anaplastic lymphoma kinase inhibitors. 55:1698-1705. 2012
- Discovery of (S)-6-(3-Cyclopentyl-2-(4-(trifluoromethyl)-1H-imidazol-1-yl)propanamido )nicotinic Acid as a Hepatoselective Glucokinase Activator Clinical Candidate for Treating Type 2 Diabetes Mellitus. 55:1318-1333. 2012
- A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking. 55:623-638. 2012
- Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation. 55:852-870. 2012
- Evaluation of molecular modeling of agonist binding in light of the crystallographic structure of an agonist-bound A₂A adenosine receptor. 55:538-552. 2012
- Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening. 54:8563-8573. 2011
- Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor. 54:8195-8206. 2011
- Rational design of phosphoinositide 3-kinase α inhibitors that exhibit selectivity over the phosphoinositide 3-kinase β isoform. 54:7815-7833. 2011
- Discovery of a potent, selective, and orally available class I phosphatidylinositol 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) kinase inhibitor (GDC-0980) for the treatment of cancer. 54:7579-7587. 2011
- Optimization of propafenone analogues as antimalarial leads. 54:7477-7485. 2011
- Azaxanthene based selective glucocorticoid receptor modulators: design, synthesis, and pharmacological evaluation of (S)-4-(5-(1-((1,3,4-thiadiazol-2-yl)amino)-2-methyl-1-oxopropan-2-yl)-5H-chromeno[2,3-b]pyridin-2-yl)-2-fluoro-N,N-dimethylbenzamide (BMS-776532) and its methylene homologue (BMS-791826). 54:7318-7333. 2011
- Discovery of potent, orally bioavailable phthalazinone bradykinin B1 receptor antagonists. 54:7232-7246. 2011
- Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. 54:7084-7093. 2011
- Synthesis and toll-like receptor 4 (tlr4) activity of phosphatidylinositol dimannoside analogues. 54:7268-7279. 2011
- Discovery of novel selective norepinephrine inhibitors: 1-(2-morpholin-2-ylethyl)-3-aryl-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxides (WYE-114152). 54:6824-6831. 2011
- A vaccine strategy that induces protective immunity against heroin. 54:5195-5204. 2011
- Discovery and optimization of sulfonyl acrylonitriles as selective, covalent inhibitors of protein phosphatase methylesterase-1. 54:5229-5236. 2011
- Imidazolopiperazines: Hit to lead optimization of new antimalarial agents. 54:5116-5130. 2011
- Initial efforts toward the optimization of arylomycins for antibiotic activity. 54:4954-4963. 2011
- Phospshoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) dual inhibitors: discovery and structure-activity relationships of a series of quinoline and quinoxaline derivatives. 54:4735-4751. 2011
- Design, synthesis, and biological activities of closantel analogues: structural promiscuity and its impact on Onchocerca volvulus. 54:3963-3972. 2011
- Chemistry and biology of macrolide antiparasitic agents. 54:2792-2804. 2011
- Reversible competitive α-ketoheterocycle inhibitors of fatty acid amide hydrolase containing additional conformational constraints in the acyl side chain: orally active, long-acting analgesics. 54:2805-2822. 2011
- Design, synthesis, and evaluation of novel 3,6-diaryl-4-aminoalkoxyquinolines as selective agonists of somatostatin receptor subtype 2. 54:2351-2358. 2011
- Cysteine mapping in conformationally distinct kinase nucleotide binding sites: application to the design of selective covalent inhibitors. 54:1347-1355. 2011
- Development of non-peptide ligands of growth factor receptor-bound protein 2-SRC homology 2 domain using molecular modeling and NMR spectroscopy. 54:1096-1100. 2011
- Histamine H3 receptor as a drug discovery target. 54:26-53. 2011
- Discovery of 9-(6-aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one (Torin2) as a potent, selective, and orally available mammalian target of rapamycin (mTOR) inhibitor for treatment of cancer. 54:1473-1480. 2011
- The development of n-alpha-(2-carboxyl)benzoyl-n(5)-(2-fluoro-1-iminoethyl)-l-ornithine amide (o-f-amidine) and n-alpha-(2-carboxyl)benzoyl-n(5)-(2-chloro-1-iminoethyl)-l-ornithine amide (o-cl-amidine) as second generation protein arginine deiminase (pad) inhibitors. 54:6919-6935. 2011
- Dimethyl-diphenyl-propanamide derivatives as nonsteroidal dissociated glucocorticoid receptor agonists. 53:8241-8251. 2010
- Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. 53:8000-8011. 2010
- Design, synthesis, and evaluation of duocarmycin O-amino phenol prodrugs subject to tunable reductive activation. 53:7731-7738. 2010
- Medicinal chemistry as a conduit for the modulation of quorum sensing. 53:7467-7489. 2010
- Discovery of 1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one as a highly potent, selective mammalian target of rapamycin (mTOR) inhibitor for the treatment of cancer. 53:7146-7155. 2010
- Synthesis and evaluation of selected key methyl ether derivatives of vancomycin aglycon. 53:7229-7235. 2010
- Design, synthesis, enzyme-inhibitory activity, and effect on human cancer cells of a novel series of Jumonji domain-containing protein 2 histone demethylase inhibitors. 53:5629-5638. 2010
- Tetrahydroisoquinoline derivatives as highly selective and potent Rho kinase inhibitors. 53:5727-5737. 2010
- Discovery of the dual orexin receptor antagonist [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone (MK-4305) for the treatment of insomnia. 53:5320-5332. 2010
- Spirotetrahydro beta-carbolines (spiroindolones): A new class of potent and orally efficacious compounds for the treatment of malaria. 53:5155-5164. 2010
- Design and synthesis of alpha-ketoamides as cathepsin S inhibitors with potential applications against tumor invasion and angiogenesis. 53:4545-4549. 2010
- BI-97C1, an optically pure Apogossypol derivative as pan-active inhibitor of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. 53:4166-4176. 2010
- Peptide nucleic acids conjugated to short basic peptides show improved pharmacokinetics and antisense activity in adipose tissue. 53:3919-3926. 2010
- Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention. 53:3899-3906. 2010
- Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. 53:3685-3695. 2010
- Discovery, structure-activity relationships, pharmacokinetics, and efficacy of glucokinase activator (2R)-3-cyclopentyl-2-(4-methanesulfonylphenyl)-N-thiazol-2-yl-propionamide (RO0281675). 53:3618-3625. 2010
- Design, synthesis, and biological evaluation of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-7-(6-methoxypyridin-3-yl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one, a potent, orally active, brain penetrant inhibitor of phosphodiesterase 5 (PDE5). 53:2656-2660. 2010
- Characterization of tunable piperidine and piperazine carbamates as inhibitors of endocannabinoid hydrolases. 53:1830-1842. 2010
- Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. 53:1799-1809. 2010
- Discovery of (thienopyrimidin-2-yl)aminopyrimidines as potent, selective, and orally available pan-PI3-kinase and dual pan-PI3-kinase/mTOR inhibitors for the treatment of cancer. 53:1086-1097. 2010
- Novel ester and acid derivatives of the 1,5-diarylpyrrole scaffold as anti-inflammatory and analgesic agents. Synthesis and in vitro and in vivo biological evaluation. 53:723-733. 2010
- Novel bisaryl substituted thiazoles and oxazoles as highly potent and selective peroxisome proliferator-activated receptor delta agonists. 53:77-105. 2010
- X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. 53:230-240. 2010
- Synthesis, biological evaluation, X-ray structure, and pharmacokinetics of aminopyrimidine c-jun-N-terminal kinase (JNK) inhibitors. 53:419-431. 2010
- Discovery of potent and selective histone deacetylase inhibitors via focused combinatorial libraries of cyclic alpha(3)beta-tetrapeptides. 52:7836-7846. 2009
- Discovery of potent competitive inhibitors of indoleamine 2,3-dioxygenase with in vivo pharmacodynamic activity and efficacy in a mouse melanoma model. 52:7364-7367. 2009
- Kinase inhibitor data modeling and de novo inhibitor design with fragment approaches. 52:6456-6466. 2009
- Structure-guided development of selective TbcatB inhibitors. 52:6489-6493. 2009
- 5-lipoxygenase-activating protein inhibitors: development of 3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid (AM103). 52:5803-5815. 2009
- Fundamental relationships between structure, reactivity, and biological activity for the duocarmycins and CC-1065. 52:5771-5780. 2009
- Carbohydrates: a frontier in medicinal chemistry. 52:5561-5577. 2009
- Pursuing aldose reductase inhibitors through in situ cross-docking and similarity-based virtual screening. 52:5578-5581. 2009
- Identification of critical ligand binding determinants in Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase. 52:5485-5495. 2009
- Investigation of the relative cellular permeability of DNA-binding pyrrole-imidazole polyamides. 52:4604-4612. 2009
- Synergistic effect of zanamivir-porphyrin conjugates on inhibition of neuraminidase and inactivation of influenza virus. 52:4903-4910. 2009
- Synthesis, structure-activity relationships, and in vivo evaluation of N3-phenylpyrazinones as novel corticotropin-releasing factor-1 (CRF1) receptor antagonists. 52:4173-4191. 2009
- Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. 52:3892-3901. 2009
- Synthesis and electrochemistry of 2-ethenyl and 2-ethanyl derivatives of 5-nitroimidazole and antimicrobial activity against Giardia lamblia. 52:4038-4053. 2009
- Potent cytotoxic C-11 modified geldanamycin analogues. 52:3265-3273. 2009
- Novel, potent, and radio-iodinatable somatostatin receptor 1 (sst1) selective analogues. 52:2733-2746. 2009
- Novel tricyclic inhibitors of IκB kinase. 52:1994-2005. 2009
- Synthesis and evaluation of dibenzothiazepines: a novel class of selective cannabinoid-1 receptor inverse agonists. 52:1975-1982. 2009
- Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold. 52:1723-1730. 2009
- Synthesis and evaluation of vancomycin aglycon analogues that bear modifications in the N-terminal D-leucyl amino acid. 52:1471-1476. 2009
- Toward optimization of the second aryl substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies. 52:1115-1125. 2009
- In vitro intrinsic clearance-based optimization of N3-phenylpyrazinones as corticotropin-releasing factor-1 (CRF1) receptor antagonists. 52:4161-4172. 2009
- Identification of small molecular weight inhibitors of Src homology 2 domain-containing tyrosine phosphatase 2 (SHP-2) via in silico database screening combined with experimental assay. 51:7396-7404. 2008
- Alteration of the bis-tetrahydrofuran core stereochemistries in asimicin can affect the cytotoxicity. 51:7045-7048. 2008
- Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. 51:7265-7272. 2008
- Discovery of substituted 4-(pyrazol-4-yl)-phenylbenzodioxane-2-carboxamides as potent and highly selective Rho kinase (ROCK-II) inhibitors. 51:6642-6645. 2008
- Prevention of drug-induced memory impairment by immunopharmacotherapy. 51:6866-6875. 2008
- Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors. 51:6627-6630. 2008
- A copper(I)-catalyzed 1,2,3-triazole azide-alkyne click compound is a potent inhibitor of a multidrug-resistant HIV-1 protease variant. 51:6263-6270. 2008
- Discovery of 1,4-substituted piperidines as potent and selective inhibitors of T-type calcium channels. 51:6471-6477. 2008
- Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies. 51:6348-6358. 2008
- Identification of 4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{ (3s)-3-piperidinylmethyl oxy}-1H-imidazo 4,5-c pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a novel inhibitor of AKT kinase. 51:5663-5679. 2008
- Asymmetric synthesis of inhibitors of glycinamide ribonucleotide transformylase. 51:5441-5448. 2008
- Optimization of the central heterocycle of alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase. 51:4392-4403. 2008
- Kinesin spindle protein (KSP) inhibitors. 9. Discovery of (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]- 2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide (MK-0731) for the treatment of taxane-refractory cancer. 51:4239-4252. 2008
- Design, synthesis, and evaluation of a novel 4-aminomethyl-4-fluoropiperidine as a T-type Ca2+ channel antagonist. 51:3692-3695. 2008
- Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. 51:3804-3813. 2008
- Chemical fragments as foundations for understanding target space and activity prediction. 51:2689-2700. 2008
- Herkinorin analogues with differential beta-arrestin-2 interactions. 51:2421-2431. 2008
- N-g-aminoguanidines from primary amines and the preparation of nitric oxide synthase inhibitors. 51:924-931. 2008
- Optimization of alpha-ketooxazole inhibitors of fatty acid amide hydrolase. 51:937-947. 2008
- Comprehensive study of sansalvamide a derivatives and their structure-activity relationships against drug-resistant colon cancer cell lines. 51:530-544. 2008
- Development of potent purine-derived nitrile inhibitors of the trypanosomal protease TbcatB. 51:545-552. 2008
- Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors. 51:260-270. 2008
- Substituted Pyrazoles as hepatoselective HMG-CoA reductase inhibitors: Discovery of (3R,5R)-7-[2-(4-Fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)- 2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia. 51:31-45. 2008
- Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. 50:5727-5734. 2007
- Cyclooxygenase-2 inhibitors. 1,5-diarylpyrrol-3-acetic esters with enhanced inhibitory activity toward cyclooxygenase-2 and improved cyclooxygenase-2/cyclooxygenase-1 selectivity. 50:5403-5411. 2007
- Inhibitors of the interaction of a thyroid hormone receptor and coactivators: Preliminary structure-activity relationships. 50:5269-5280. 2007
- Structure-activity relationships in the binding of chemically derivatized cd4 to gp120 from human immunodeficiency virus. 50:4898-4908. 2007
- N-acylthiadiazolines, a new class of liver x receptor agonists with selectivity for lxr beta. 50:4255-4259. 2007
- Structure-activity relationships of alpha-ketooxazole inhibitors of fatty acid amide hydrolase. 50:3359-3368. 2007
- Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode. 50:2693-2699. 2007
- Scaffold targeting drug-resistant colon cancers. 50:1999-2002. 2007
- Potent and selective alpha-ketoheterocycle-based inhibitors of the anandamide and oleamide catabolizing enzyme, fatty acid amide hydrolase. 50:1058-1068. 2007
- Identification and characterization of 4-methylbenzyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate, an orally bioavailable, brain penetrant NR2B selective N-methyl-D-aspartate receptor antagonist. 50:807-819. 2007
- Effects of azaspiracid-1, a potent cytotoxic agent, on primary neuronal cultures. A structure-activity relationship study. 50:356-363. 2007
- Structure-guided optimization of estrogen receptor binding affinity and antagonist potency of pyrazolopyrimidines with basic side chains. 50:399-403. 2007
- Isofagomine- and 2,5-anhydro-2,5-imino-D-glucitol-based glucocerebrosidase pharmacological chaperones for Gaucher disease intervention. 50:94-100. 2007
- Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants. 49:7781-7791. 2006
- Rapid discovery and structure-activity profiling of novel inhibitors of human immunodeficiency virus type 1 protease enabled by the copper(I)-catalyzed synthesis of 1,2,3-triazoles and their further functionalization. 49:7697-7710. 2006
- Synthetic inhibitors of cytochrome p-450 2a6: Inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization. 49:6987-7001. 2006
- Incorporation of an intramolecular hydrogen-bonding motif in the side chain of 4-aminoquinolines enhances activity against drug-resistant P-falciparum. 49:4535-4543. 2006
- Potent inhibitors of the Qi site of the mitochondrial respiration complex III. 49:4762-4766. 2006
- A thienopyridazinone-based melanin-concentrating hormone receptor 1 antagonist with potent in vivo anorectic properties. 49:3753-3756. 2006
- Potent benzimidazole sulfonamide protein tyrosine phosphatase 1B inhibitors containing the heterocyclic (S)-isothiazolidinone phosphotyrosine mimetic. 49:3774-3789. 2006
- Dependence of molecular properties on proteomic family for marketed oral drugs. 49:3451-3453. 2006
- A combination of docking/dynamics simulations and pharmacophoric modeling to discover new dual c-Src/Abl kinase inhibitors. 49:3278-3286. 2006
- Discovery of a potent, nonpolyglutamatable inhibitor of glycinamide ribonucleotide transformylase. 49:2998-3002. 2006
- Evaluation of basic amphipathic peptides for cellular delivery of antisense peptide nucleic acids. 49:2534-2542. 2006
- Discovery of protein phosphatase 2C inhibitors by virtual screening. 49:1658-1667. 2006
- A selective estrogen receptor modulator for the treatment of hot flushes. 49:843-846. 2006
- Preparation and biological evaluation of indole, benzimidazole, and thienopyrrole piperazine carboxamides: potent human histamine h(4) antagonists. 48:8289-8298. 2005
- Delta(9)-tetrahydrocannabinol immunochemical studies: Haptens, monoclonal antibodies, and a convenient synthesis of radiolabeled delta(9)-tetrahydrocannabinol. 48:7389-7399. 2005
- Structure-activity relationship study on a simple cationic peptide motif for cellular delivery of antisense peptide nucleic acid. 48:6741-6749. 2005
- Structure-based design and discovery of protein tyrosine phosphatase inhibitors incorporating novel isothiazolidinone heterocyclic phosphotyrosine mimetics. 48:6544-6548. 2005
- Discovery of potent 3,5-diphenyl-1,2,4-oxadiazole sphingosine-1-phosphate-1 (s1p(1)) receptor agonists with exceptional selectivity against s1p(2) and s1p(3). 48:6169-6173. 2005
- Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry. 48:5613-5638. 2005
- Discovery of potent anilide inhibitors against the severe acute respiratory syndrome 3CL protease. 48:4469-4473. 2005
- Hiers: Hierarchical scaffold clustering using topological chemical graphs. 48:3182-3193. 2005
- Design of potent and selective 2-aminobenzimidazole-based p38 alpha MAP kinase inhibitors with excellent in vivo efficacy. 48:2270-2273. 2005
- Discovery of a potent, selective, and efficacious class of reversible alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase effective as analgesics. 48:1849-1856. 2005
- Identification and biological evaluation of 4-(3-trifluoromethylpyridin-2-yl)piperazine-1-carboxylic acid (5-trifluoromethylpyridin-2-yl)amide, a high affinity TRPV1 (VR1) vanilloid receptor antagonist. 48:1857-1872. 2005
- Bisaryloxime ethers as potent inhibitors of transthyretin amyloid fibril formation. 48:1576-1587. 2005
- Somatostatin receptor 1 selective analogues: 2. N-alpha-methylated scan. 48:507-514. 2005
- A rational utilization of high-throughput screening affords selective, orally bioavailable 1-benzyl-3-carboxyazetidine sphingosine-1-phosphate-1 receptor agonists. 47:6662-6665. 2004
- Coaxing a pyridine nucleus to give up its aromaticity: synthesis and pharmacological characterization of novel conformationally restricted analogues of nicotine and anabasine. 47:6691-701. 2004
- Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identify novel nonfolate inhibitors. 47:6681-6690. 2004
- Design, synthesis and evaluation of a PLG tripeptidomimetic based on a pyridine scaffold. 47:6595-6602. 2004
- Chemical adaptor immunotherapy: design, synthesis, and evaluation of novel integrin-targeting devices. 47:5630-5640. 2004
- Nonpeptidic, noncovalent inhibitors of the cysteine protease cathepsin S. 47:4799-4801. 2004
- Novel cyclooxygenase-1 inhibitors discovered using affinity fingerprints. 47:4875-4880. 2004
- Design of 2,5-dimethyl-3-(6-dimethyl-4-methylpyridin-3-yl)-7-dipropylamino-pyrazol o[1,5-a]pyrimidine (NBI 30775/R121919) and structure-activity relationships of a series of potent and orally active corticotropin-releasing factor receptor antagonists. 47:4787-4798. 2004
- Native atom types for knowledge-based potentials: application to binding energy prediction. 47:4538-4558. 2004
- 2-aminopyridines as highly selective inducible nitric oxide synthase inhibitors. Differential binding modes dependent on nitrogen substitution. 47:3320-3323. 2004
- SDOCKER: A method utilizing existing X-ray structures to improve docking accuracy. 47:3142-3148. 2004
- Piperazine-based CCR5 antagonists as HIV-1 inhibitors. IV. Discovery of 1- (4,6-dimethyl-5-pyrimidinyl)carbonyl -4- 4-{2-methoxy-1(R)-4-(trifluo romethyl)-phenyl}ethyl-3(S)-methyl-1-piperazinyl -4-methylpiperidine (Sch-417690/Sch-D), a potent, highly selective, and orally bioavailable CCR5 antagonist. 47:2405-2408. 2004
- Identification of 2-[2-[2-(5-bromo-2-methoxyphenyl)-ethyl]-3-fluoro-phenyl]-4,5-dihydro-1H -imidazole (ML00253764), a small molecule melanocortin 4 receptor antagonist that effectively reduces tumor-induced weight loss in a mouse model. 47:1602-1604. 2004
- Diflunisal analogues stabilize the native state of transthyretin. Potent inhibition of amyloidogenesis. 47:355-374. 2004
- Benzoxazinones as ppar gamma agonists. 2. Sar of the amide substituent and in vivo results in a type 2 diabetes model. 47:196-209. 2004
- Characteristic physical properties and structural fragments of marketed oral drugs. 47:224-232. 2004
- Lessons in molecular recognition: The effects of ligand and protein flexibility on molecular docking accuracy. 47:45-55. 2004
- Synthesis and activity of new aryl- and heteroaryl- substituted pyrazole inhibitors of the transforming growth factor-βtype I receptor kinase domain. 46:3953-3956. 2003
- Synthesis and evaluation of indenopyrazoles as cyclin-dependent kinase inhibitors. 3. Structure activity relationships at C3. 45:5233-5248. 2002
- Discovery of a 3-amino-6-phenyl-pyridazine derivative as a new synthetic antineuroinflammatory compound. 45:563-566. 2002
- Synthesis, structure, and activity of diclofenac analogues as transthyretin amyloid fibril formation inhibitors. 45:321-332. 2002
- Synthesis and biological evaluation of myoseverin derivatives: microtubule assembly inhibitors. 44:4497-4500. 2001
- Piperazine-based CCR5 antagonists as HIV-1 inhibitors. II. Discovery of 1- (2,4-dimethyl-3-pyridinyl)carbonyl -4-methyl-4- 3(S)-methyl-4- 1(S)- 4-(trifluoro-methyl)phenyl ethyl -1-piperazinyl -piperidine N1-oxide (Sch-350634), an orally bioavailable, potent CCR5 antagonist. 44:3343-3346. 2001
- Discovery of estrogen sulfotransferase inhibitors from a purine library screen. 44:2683-2686. 2001
- Peptide folding induces high and selective affinity of a linear and small beta-peptide to the human somatostatin receptor 4. 44:2460-2468. 2001
- A potent, nonpeptidyl 1H-quinolone antagonist for the gonadotropin-releasing hormone receptor. 44:917-922. 2001
- Toward a rational design of peptide inhibitors of ribonucleotide reductase: structure-function and modeling studies. 44:36-46. 2001
- N,n-diethyl-4-(phenylpiperidin-4-ylidenemethyl)benzamide: A novel, exceptionally selective, potent delta opioid receptor agonist with oral bioavailability and its analogues. 43:3895-3905. 2000
- New diarylmethylpiperazines as potent and selective nonpeptidic delta opioid receptor agonists with increased in vitro metabolic stability. 43:3878-3894. 2000
- DoMCoSAR: A novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors. 43:3020-3032. 2000
- Potent and selective non-peptidic inhibitors of endothelin-converting enzyme-1 with sustained duration of action. 43:488-504. 2000
- Design, synthesis, and evaluation of phe-gly mimetics: Heterocyclic building blocks for pseudopeptides. 42:4331-4342. 1999
- Design and synthesis of potent, selective, and orally bioavailable tetrasubstituted imidazole inhibitors of p38 mitogen-activated protein kinase. 42:2180-2190. 1999
- Corticotropin-releasing hormone receptor antagonists: framework design and synthesis guided by ligand conformational studies. 42:819-832. 1999
- Non-peptide corticotropin-releasing hormone antagonists: syntheses and structure-activity relationships of 2-anilinopyrimidines and -triazines. 42:805-818. 1999
- Synthesis, corticotropin-releasing factor receptor binding affinity, and pharmacokinetic properties of triazolo-, imidazo-, and pyrrolopyrimidines and -pyridines. 42:833-848. 1999
- Peptidomimetic growth hormone secretagogues. Design considerations and therapeutic potential. 41:3103-3127. 1998
- Design, synthesis, and biological activities of potent and selective somatostatin analogues incorporating novel peptoid residues. 41:2679-2685. 1998
- 1-[2(R)-(2-amino-2-methylpropionylamino)-3-(1H-indol-3-yl)propionyl]- 3-benzylpiperidine-3(S)-carboxylic acid ethyl ester (L-163,540): a potent, orally bioavailable, and short-duration growth hormone secretagogue. 41:2439-2441. 1998
- Structure-activity relationship studies of novel carbocyclic influenza neuraminidase inhibitors. 41:2451-2460. 1998
- A potent, orally bioavailable benzazepinone growth hormone secretagogue. 41:1716-1728. 1998
- Identification and initial structure-activity relationships of (R)-5-(2-azetidinylmethoxy)-2-chloropyridine (ABT-594), a potent, orally active, non-opiate analgesic agent acting via neuronal nicotinic acetylcholine receptors. 41:407-412. 1998
- Potent and selective inhibition of neuronal nitric oxide synthase by n-omega-propyl-l-arginine. 40:3869-3870. 1997
- Betidamino acid scan of the gnrh antagonist acyline. 40:3739-3748. 1997
- Design, synthesis, and biochemical evaluation of phosphonate and phosphonamidate analogs of glutathionylspermidine as inhibitors of glutathionylspermidine synthetase/amidase from Escherichia coli. 40:3842-3850. 1997
- 7-alkylidenecephalosporin esters as inhibitors of human leukocyte elastase. 40:3423-3433. 1997
- Synthesis of a novel sialic acid derivative (sialylphospholipid) as an antirotaviral agent. 40:3332-3335. 1997
- Selective inhibition of neuronal nitric oxide synthase by n-omega-nitroarginine- and phenylalanine-containing dipeptides and dipeptide esters. 40:2813-2817. 1997
- N-arylpiperazinyl-N'-propylamino derivatives of heteroaryl amides as functional uroselective alpha(1)-adrenoceptor antagonists. 40:2674-2687. 1997
- The enediyne antibiotics. 39:2103-2117. 1996
- Development of a high specific activity sulfur-35-labeled sulfonamide radioligand that allowed the identification of a new growth hormone secretagogue receptor. 39:1767-1770. 1996
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- Approaches toward selective inhibition of nitric oxide synthase. 37:1899-1907. 1994
- A novel 3-substituted benzazepinone growth hormone secretagogue (L-692,429). 37:897-906. 1994
- Piperidinyltetralin sigma ligands. 37:364-370. 1994
- Total synthesis and biological properties of novel antineoplastic (chloromethyl)furanoindolines - an asymmetric hydroboration mediated synthesis of the alkylation subunits. 37:232-239. 1994
- Cholecystokinin dipeptoid antagonists: Design, synthesis, and anxiolytic profile of some novel cck-a and cck-b selective and "mixed" cck-a/cck-b antagonists. 36:552-565. 1993
- Development of selective tight-binding inhibitors of leukotriene-a4 hydrolase. 36:211-220. 1993
- Structure-activity relationships of imidazo[4,5-f]quinoline partial structures and analogs. Discovery of pyrazolo[3,4-f]quinoline derivatives as potent immunostimulants. 35:4595-4601. 1992
- Amide bond replacements incorporated into cck-b selective "dipeptoids". 35:1472-1484. 1992
- Ng-allyl- and ng-cyclopropyl-l-arginine: Two novel inhibitors of macrophage nitric oxide synthase. 35:1137-1144. 1992
- Rationally designed "dipeptoid" analogues of cck. Alpha-methyltryptophan derivatives as highly selective and orally active gastrin and cck-b antagonists with potent anxiolytic properties. 34:404-414. 1991
- Voronoi binding site model of a polycyclic aromatic hydrocarbon binding protein. 33:771-775. 1990
- Streptonigrin and lavendamycin partial structures - probes for the minimum, potent pharmacophore of streptonigrin, lavendamycin, and synthetic quinoline-5,8-diones. 30:1918-1928. 1987
- Synthesis and antitumor activities of unsymmetrically substituted 1,4-bis (aminoalkyl)amino anthracene-9,10-diones and related systems. 29:1370-1373. 1986
- Isohelical analysis of DNA groove-binding drugs. 29:727-733. 1986
- Antimicrobial and cytotoxic properties of 9,10-dihydrophenanthrenes: structure activity studies on juncusol. 28:1543-1547. 1985