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.
Taylor
P
P
The Centre for Translational and Chemical Biology, The University of Edinburgh, Michael Swann Building, King's Buildings, Mayfield Road, Edinburgh, UK.
Blackburn
E
E
Sheng
Y G
YG
Harding
S
S
Hsin
K-Y
KY
Kan
D
D
Shave
S
S
Walkinshaw
M D
MD
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