Best Practices for Docking-Based Virtual Screening

Docking-based virtual screening (DBVS) is well placed in modern drug discovery and is widely applied with many success cases by both pharmaceutical companies and academic groups. The recent advances in scoring functions, search algorithms, consensus scoring, protein flexibility and enrichment represent a new era of docking approaches. Given the popularity of docking techniques, here we emphasize the importance of assessing the performance of docking protocols to discriminate between active and inactives, using a variety of metrics from classic enrichment descriptors to advanced ones, as well as to compare if some methods and scoring functions perform better than others and in what situations what metrics are more appropriate than others. Moreover, we highlighted the pitfalls and strengths of main steps of DBVS and suggest possible roadmaps, methods, and strategies, which may contribute for optimizing drug discovery projects using computational approaches.