Structure-based drug design: computational advances.
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.
Marrone
T J
TJ
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla 92093-0365, USA.
Briggs
J M
JM
McCammon
J A
JA
D000465:Algorithms; D015195:Drug Design; D017320:HIV Protease Inhibitors / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D009010:Monte Carlo Method; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D017320:HIV Protease Inhibitors