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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
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This article has been cited by 312 ACS Journal articles (5 most recent appear below).
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Fabio Broccatelli, Gabriele Cruciani, Leslie Z. Benet, and Tudor I. OpreaMolecular Pharmaceutics2012 Article ASAPThe Biopharmaceutics Drug Disposition Classification System (BDDCS) was successfully employed for predicting drug–drug interactions (DDIs) with respect to drug metabolizing enzymes (DMEs), drug transporters and their interplay. The major assumption of ...
Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design
Miles Congreve, Stephen P. Andrews, Andrew S. Doré, Kaspar Hollenstein, Edward Hurrell, Christopher J. Langmead, Jonathan S. Mason, Irene W. Ng, Benjamin Tehan, Andrei Zhukov, Malcolm Weir, and Fiona H. MarshallJournal of Medicinal Chemistry2012 Article ASAPDiscovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design
Miles Congreve, Stephen P. Andrews, Andrew S. Doré, Kaspar Hollenstein, Edward Hurrell, Christopher J. Langmead, Jonathan S. Mason, Irene W. Ng, Benjamin Tehan, Andrei Zhukov, Malcolm Weir, and Fiona H. MarshallJournal of Medicinal Chemistry2012 Article ASAPPotent, ligand efficient, selective, and orally efficacious 1,2,4-triazine derivatives have been identified using structure based drug design approaches as antagonists of the adenosine A2A receptor. The X-ray crystal structures of compounds 4e and 4g ...
A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease
Hannes G. Wallnoefer, Klaus R. Liedl, and Thomas FoxJournal of Chemical Information and Modeling2011 51 (11), 2860-2867A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease
Hannes G. Wallnoefer, Klaus R. Liedl, and Thomas FoxJournal of Chemical Information and Modeling2011 51 (11), 2860-2867Structural water molecules are crucial for the stability and function of proteins. Recently, we presented a molecular dynamics (MD) study on blood coagulation factor Xa (fXa) to investigate the effect of water molecules on the flexibility of the protein ...
AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors
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Tanya Singh, D. Biswas, and B. JayaramJournal of Chemical Information and Modeling2011 51 (10), 2515-2527We report here a robust automated active site detection, docking, and scoring (AADS) protocol for proteins with known structures. The active site finder identifies all cavities in a protein and scores them based on the physicochemical properties of ...
Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site
Daniel Cappel, Rickard Wahlström, Ruth Brenk, and Christoph A. SotrifferJournal of Chemical Information and Modeling2011 51 (10), 2581-2594Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site
Daniel Cappel, Rickard Wahlström, Ruth Brenk, and Christoph A. SotrifferJournal of Chemical Information and Modeling2011 51 (10), 2581-2594The model binding site of the cytochrome c peroxidase (CCP) W191G mutant is used to investigate the structural and dynamic properties of the water network at the buried cavity using computational methods supported by crystallographic analysis. In ...
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- Published In Issue July, 1985
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