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Journal of Computer-Aided Molecular Design

Journal
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Overview

articles

  • Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4 2019
  • D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU 2019
  • Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.  33:307-330. 2019
  • Enabling drug discovery project decisions with integrated computational chemistry and informatics.  31:287-291. 2017
  • An integrated suite of modeling tools that empower scientists in structure- and property-based drug design.  29:511-523. 2015
  • A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery.  29:327-338. 2015
  • In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors.  29:79-87. 2015
  • Blind prediction of HIV integrase binding from the SAMPL4 challenge.  28:327-345. 2014
  • Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.  28:475-490. 2014
  • Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge.  28:429-441. 2014
  • NMR-assisted computational studies of peptidomimetic inhibitors bound in the hydrophobic pocket of HIV-1 glycoprotein 41.  27:569-582. 2013
  • Modeling the evolution of drug resistance in malaria.  26:1343-1353. 2012
  • Identifying conformational changes of the beta(2) adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for gpcr modulators.  23:273-288. 2009
  • Protein-ligand docking with multiple flexible side chains.  22:673-679. 2008
  • Modeling the inhibition of quadruple mutant Plasmodium falciparum dihydrofolate reductase by pyrimethamine derivatives.  22:29-38. 2008
  • Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase i7l using homology modeling and covalent docking approaches.  21:549-558. 2007
  • A very large diversity space of synthetically accessible compounds for use with drug design programs.  19:47-63. 2005
  • Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling.  17:525-536. 2003
  • Do active site conformations of small ligands correspond to low free-energy solution structures?.  12:563-572. 1998
  • Design of stapled DNA-minor-groove-binding molecules with a mutable atom simulated annealing method.  11:539-546. 1997
  • Distributed automated docking of flexible ligands to proteins: parallel applications of AutoDock 2.4.  10:293-304. 1996
  • Geom - a new tool for molecular modeling based on distance geometry calculations with NMR data.  3:195-210. 1989
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Identity

International Standard Serial Number (ISSN)

  • 0920-654X

Electronic International Standard Serial Number (EISSN)

  • 1573-4951

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