Optimizing Dvl PDZ domain inhibitor by exploring chemical space.

ABSTRACT: Because of advances in the high-throughput screening technology, identification of a hit that can bind to a target protein has become a relatively easy task; however, in the process of drug discovery, the following hit-to-lead and lead optimization still remain challenging. In a typical hit-to-lead and lead optimization process, the analogues of the most promising hits are synthesized for the development of structure-activity relationship (SAR) analysis, and in turn, in the effort of optimization of lead compounds, such analysis provides guidance for the further synthesis. The synthesis processes are usually long and labor-intensive. In silico searching has becoming an alternative approach to explore SAR especially with millions of compounds ready to be screened and most of them can be eas

SUBMITTER: Shan J 

PROVIDER: S-EPMC2648812 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature