ESSENCE-Dock
Consensus-based approach to enhance virtual screening enrichment.
About
ESSENCE-Dock combines the output of multiple docking programs into a single consensus score, improving the enrichment of true active compounds at the top of the ranked list of a virtual screening campaign.
It is designed as a drop-in post-processing layer for existing docking workflows and integrates with MetaScreener-style HPC pipelines.
Lead authors: Jochem Nelen
Key features
Multi-docking consensus
Combines scoring functions from several docking engines for more robust ranking.
Enrichment-driven design
Optimised against benchmark enrichment metrics rather than absolute pose scores.
HPC-compatible
Plugs into existing HPC virtual-screening orchestration pipelines.
Access
HPC tool
Source code on GitHub
Open source · private SaaS deployment on demand
https://github.com/bio-hpc →Cite this tool
ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery