DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

In this study, we introduce DockM8, an innovative open-source platform designed for consensus virtual screening in drug design. Leveraging various docking algorithms and scoring functions, DockM8 provides a highly customizable workflow for structure-based virtual screening. In rigorous evaluations across the DEKOIS 2.0, DUD-E, and Lit-PCBA datasets, DockM8 not only met but frequently surpassed state-of-the-art methods. Achieving average enrichments of 27%, 47.5%, and 13% respectively, DockM8 has proven its exceptional adaptability and generalizability across a variety of targets. Our study emphasizes the importance of tailoring the virtual screening strategy to specific targets, suggesting that no single pose selection or consensus method universally outperforms others. DockM8's user-friendly interface and minimal programming requirements make advanced virtual screening accessible to a broader scientific community. DockM8 is freely available at https://github.com/DrugBud-Suite/DockM8.