Molecular Modeling for Drug Design

Focal Point: Medicinal Chemistry : ILMAC Congress: October 14, 1999

Abstract

Computer-aided molecular modeling (CAMM) has proven to be a highly valuable tool for rational drug design. Main applications of CAMM come from structure-based drug design (if 3D information of the target molecule is available) and QSAR (Quantitative Structure Activity Relationship). More recently new methods for the de novo design of ligands have been developed, e.g. LUDI, CAVEAT, etc. In addition new CAMM tools are now available that enable structure-based design of combinatorial libraries followed by high-throughput computational docking at the target binding site to select the most promising candidate ligands for chemical synthesis. The purpose of the mini-symposium was to illustrate to chemists from both industry and academia the current possibilities, limitations, and future developments in the molecular modeling area.