Compound library design for target families

Abstract

Chemogenomics is a modern approach to analysis of the biological effect of a wide array of small molecule compounds on a large set of homologous receptors or other macromolecular drug targets. However, the relative productivity of the method and the extremely high-cost procedure jointly force the scientist to use additional computational tools for rational compound library design and selection. The present chapter will focus specifically on application of a predictive mapping computational technology in the context of the fundamental principles of chemogenomic approach to foster rational drug design and derive information from the simultaneous biological evaluation of multiple compounds on a set of coherent biological targets.