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Ligand discovery and virtual screening using the program LIDAEUS Taylor P; Blackburn E; Sheng YG; Harding S; Hsin KY; Kan D; Shave S; Walkinshaw MDBr J Pharmacol 2008[Mar]; 153 Suppl 1 (Suppl 1): S55-67This 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.|*Computer Simulation[MESH]|*Drug Design[MESH]|*Software[MESH]|Databases, Protein[MESH]|Drug Evaluation, Preclinical/*methods[MESH]|Humans[MESH]|Ligands[MESH]|Water/chemistry[MESH] |
