Virtual Ligand Screening against Escherichia coli Dihydrofolate Reductase: Improving Docking Enrichment Using Physics-Based Methods
Open Access
- 1 October 2005
- journal article
- research article
- Published by Elsevier in SLAS Discovery
- Vol. 10 (7) , 675-681
- https://doi.org/10.1177/1087057105281220
Abstract
No abstract availableKeywords
This publication has 34 references indexed in Scilit:
- Free Energy, Entropy, and Induced Fit in Host−Guest Recognition: Calculations with the Second-Generation Mining Minima AlgorithmJournal of the American Chemical Society, 2004
- The Many Roles of Computation in Drug DiscoveryScience, 2004
- Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database ScreeningJournal of Medicinal Chemistry, 2004
- Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking AccuracyJournal of Medicinal Chemistry, 2004
- On the Role of the Crystal Environment in Determining Protein Side-chain ConformationsJournal of Molecular Biology, 2002
- Role of water in the catalytic cycle of E. coli dihydrofolate reductaseProtein Science, 2002
- Generalized Born Model Based on a Surface Integral FormulationThe Journal of Physical Chemistry B, 1998
- Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic LiquidsJournal of the American Chemical Society, 1996
- Detection of Long-lived Bound Water Molecules in Complexes of Human Dihydrofolate Reductase with Methotrexate and NADPHJournal of Molecular Biology, 1995
- TNPACK—A truncated Newton minimization package for large-scale problemsACM Transactions on Mathematical Software, 1992