CompScore

The CompScore Web Service implements an algorithm that searches for the combination of docking scoring functions components that maximizes any of the BEDROC or Enrichment Factor virtual screening metrics through a genetic algorithm search. It is also possible to rescore a dataset provided that a previous run of the CompScore algorithm has been performed. We also provide a python script ScoresDecomposer, that facilitates the summarizing of scores components from Dock, Gold and OEDocking output files in a table for CompScore input. For the details on how the Web Service works you are suggested to read our help pages.

Last updated: August 26, 2019

For technical information about the algorithm, you can refer to:

Y. Perez-Castillo et al., “CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring,” J. Chem. Inf. Model., vol. 59, no. 9, pp. 3655–3666, 2019, DOI:10.1021/acs.jcim.9b00343.