Annu Rev Pharmacol Toxicol. 1997;37:71-90. Unique Identifier : AIDSLINE
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.