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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

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Ligand discovery and virtual screening using the program LIDAEUS.

Taylor P P Blackburn E E Sheng Y G YG Harding S S Hsin K-Y KY Kan D D Shave S S Walkinshaw M D MD

British journal of pharmacology 20071126

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. ...[more]

PMID: 18037921

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