Ligand discovery and virtual screening using the program LIDAEUS

P Taylor, E Blackburn, Y G Sheng, S Harding, K-Y Hsin, D Kan, S Shave, Malcolm Walkinshaw

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)S55-S67
Number of pages13
JournalBritish Journal of Pharmacology
Volume153
Issue numberS1
DOIs
Publication statusPublished - Mar 2008

Keywords

  • Computer Simulation
  • Databases, Protein
  • Drug Design
  • Drug Evaluation, Preclinical
  • Humans
  • Ligands
  • Software
  • Water

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