High Throughput In-silico Screening with flexible receptors

For thymidine kinase (TK), 10 substrates are known along with their docked X-ray structures. The corresponding binding pockets differ among each other in their orientations of certain side-chains. We report attempts to include side-chain flexibility to our docking tool FlexScreen while screening the substrates against a database of 10000 ligands. Additionally we dock a subset of the CCDC/Astex validation set and compare its docking accuracy with three other Docking programs (FlexX, Glide and Gold).