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Ligand discovery and virtual screening using the program LIDAEUS
Author(s) -
Taylor P,
Blackburn E,
Sheng Y G,
Harding S,
Hsin KY,
Kan D,
Shave S,
Walkinshaw M D
Publication year - 2008
Publication title -
british journal of pharmacology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.432
H-Index - 211
eISSN - 1476-5381
pISSN - 0007-1188
DOI - 10.1038/sj.bjp.0707532
Subject(s) - virtual screening , computer science , context (archaeology) , computational biology , massively parallel , drug discovery , docking (animal) , kinase , small molecule , information retrieval , bioinformatics , chemistry , biology , biochemistry , medicine , parallel computing , nursing , paleontology
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. British Journal of Pharmacology (2008) 153 , S55–S67; doi: 10.1038/sj.bjp.0707532 ; published online 26 November 2007