STRUCTURE-BASED DRUG DESIGN:Computational Advances
- 1 April 1997
- journal article
- review article
- Published by Annual Reviews in Annual Review of Pharmacology and Toxicology
- Vol. 37 (1) , 71-90
- https://doi.org/10.1146/annurev.pharmtox.37.1.71
Abstract
▪ Abstract Structure-based computational methods continue to enhance progress in the discovery and refinement of therapeutic agents. Several such methods and their applications are described. These include molecular visualization and molecular modeling, docking, fragment methods, 3-D database techniques, and free-energy perturbation. Related issues that are discussed include the use of simplified potential energy functions and the determination of the positions of tightly bound waters. Strengths and weaknesses of the various methods are described.Keywords
This publication has 97 references indexed in Scilit:
- Predicting the structure of protein complexes: a step in the right directionChemistry & Biology, 1996
- A Novel, Picomolar Inhibitor of Human Immunodeficiency Virus Type 1 ProteaseJournal of Medicinal Chemistry, 1996
- An Approach to Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors: Application to Peptidomimetic Inhibitors of the Human Immunodeficiency Virus Type 1 ProteaseJournal of Medicinal Chemistry, 1996
- Flexible Docking and DesignAnnual Review of Biophysics, 1995
- Ligand—protein docking and rational drug designCurrent Opinion in Structural Biology, 1995
- Docking small-molecule ligands into active sitesCurrent Opinion in Biotechnology, 1995
- Structure-Based Molecular DesignAccounts of Chemical Research, 1994
- Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease InhibitorsScience, 1994
- Automated docking of substrates to proteins by simulated annealingProteins-Structure Function and Bioinformatics, 1990
- A new force field for molecular mechanical simulation of nucleic acids and proteinsJournal of the American Chemical Society, 1984