Ligand discovery and virtual screening using the program LIDAEUS.
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.
The Centre for Translational and Chemical Biology, The University of Edinburgh, Michael Swann Building, King's Buildings, Mayfield Road, Edinburgh, UK.
P
P
Taylor
E
E
Blackburn
Y G
YG
Sheng
S
S
Harding
K-Y
KY
Hsin
D
D
Kan
S
S
Shave
M D
MD
Walkinshaw
D003198:Computer Simulation; D030562:Databases, Protein; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D008024:Ligands; D012984:Software; D014867:Water / Q000737:chemistry
D008024:Ligands; D014867:Water