ArticleJournal of cheminformatics2026
DockM8: an all-in-one open-source platform for consensus virtual screening in drug design.
Article in Journal of cheminformatics, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Information leakage in enzyme-substrate prediction.Bioinformatics (Oxford, England) · 2026Article
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Authors and funding
4 authors.
Funding
Abstract
Virtual screening remains a critical step in structure-based drug design, yet variability in docking algorithms and scoring functions often limits its reliability. To address this challenge, we introduce DockM8, an open-source platform for consensus virtual screening that integrates pocket detection, ligand preparation, docking, rescoring, and consensus ranking within a single modular workflow. DockM8 supports five docking engines, 17 pose-selection methods, 17 scoring functions (SFs), and five consensus methods, all accessible through both a graphical user interface (GUI) and a Python application programming interface (API). Systematic evaluation on the DEKOIS 2.0, DUD-E, and Lit-PCBA datasets yielded median relative enrichments of 100%, 82.59%, and 8.85%, respectively, frequently matching or outperforming state-of-the-art approaches. Our findings further reveal that no pose-selection or consensus strategy universally excels, emphasizing the need for tailored, target-specific workflows. DockM8 is freely available under the GNU General Public License at https://github.com/DrugBud-Suite/DockM8 . Scientific contributionDockM8 is, to our knowledge, the most comprehensive open-source platform to integrate the complete consensus structure-based virtual screening (SBVS) pipeline within a single, graphical-interface-driven tool, yielding over 55 million configurable protocols, a breadth unmatched by previously published consensus docking software. Through systematic multi-benchmark evaluation, we demonstrate that no single pose-selection or consensus strategy generalizes across targets, motivating a target-specific workflow-selection paradigm in place of prevailing one-size-fits-all heuristics. By delivering this tunability through a graphical interface rather than scripts, DockM8 brings rigorous, reproducible consensus virtual screening within reach of non-specialist medicinal chemists.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.