Consensus Scoring Criteria for Improving Enrichment in Virtual Screening

Virtual screening of molecular compound libraries is a potentially powerful and inexpensive method for the discovery of novel lead compounds for drug development. The major weakness of virtual screening-the inability to consistently identify true positives (leads)-is likely due to our incomplete understanding of the chemistry involved in ligand binding and the subsequently imprecise scoring algorithms. It has been demonstrated that combining multiple scoring functions (consensus scoring) improves the enrichment of true positives. Previous efforts at consensus scoring have largely focused on empirical results, but they have yet to provide a theoretical analysis that gives insight into real features of combinations and data fusion for virtual screening.