Ligand discovery and virtual screening using the program LIDAEUS.

ABSTRACT: This paper discusses advances in docking and scoring approaches with examples from the high-throughput virtual screening program LIDAEUS. We describe the discovery of small molecule inhibitors for the immunophilin CypA, the cyclin-dependent kinase CDK2 and the cyclapolin series of potent Polo-like kinase inhibitors. These results are discussed in the context of advances in massively parallel computing and in the development of annotated databases.

SUBMITTER: Taylor P 

PROVIDER: S-EPMC2268042 | biostudies-literature | 2008 Mar

REPOSITORIES: biostudies-literature