STRUCTURE-BASED DRUG DESIGN - COMPUTATIONAL ADVANCES

Structure-based computational methods continue to enhance progress in the discovery and refinement of therapeutic agents. Several such metho ds and their applications are described. These include molecular visua lization and molecular modeling, docking, fragment methods, 3-D databa se techniques, and free-energy perturbation. Related issues that are d iscussed 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.