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Structure-based drug design: computational advances.
Marrone TJ; Briggs JM; McCammon JA; Department of Chemistry and
September 30, 1997
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.

*Drug Design