COMPUTER-ASSISTED DRUG DESIGN AND SELECTION

Comparative molecular field analysis (CoMFA), a promising new statistical and graphic three-dimensional quantitative structure-activity relationship (3D-QSAR) technique, and its potential in the drug discovery and design process are reviewed. CoMFA, a computer-assisted 3D-QSAR analysis tool, attempts to correlate molecular shape descriptors defined for a set of substrate (drug) molecules with their observed biological activities. The molecular shape descriptors for each substrate (drug) molecule are determined by analysis of the steric and electrostatic fields that surround a molecule using a test probe atom. CoMFA can also be used to predict the biological activity of unknown substrates in a series of compounds.