MetaScreener
HPC orchestrator for large-scale virtual screening campaigns.
About
MetaScreener is the BIO-HPC group flagship HPC orchestrator for virtual screening campaigns. It manages the full lifecycle of a campaign — input preparation, distribution across compute nodes, multi-program docking, consensus scoring and result aggregation — on libraries of up to 10⁷ compounds.
It has been used routinely in BIO-HPC drug-discovery programs, including blind-docking studies and the recently published ConFiLiS / dimethoxycurcumin work.
A formal methods paper describing MetaScreener is in preparation.
Key features
End-to-end campaign management
Inputs, scheduling, docking, scoring, reporting in one pipeline.
Scales to 10⁵–10⁷ compounds
Distributes large screens across HPC nodes and GPU pools.
Multi-engine consensus
Integrates outputs from several docking and scoring engines.
Access
HPC suite
Source code on GitHub
Open source · private SaaS deployment on demand · methods paper in preparation
https://github.com/bio-hpc →