BEIT supported metasThera with a confidential in silico screening workflow for a focused small-molecule discovery program. The engagement covered compound preparation, property assessment, similarity-based triage, docking, rescoring, and FEP-ready prioritization. The value was not only in executing individual computational steps, but in connecting them into a structured, reproducible workflow with clear protocols, progress reporting, and final documentation.
Compound sets were prepared for downstream computational evaluation, including clustering, property assessment, protonation-state handling, and similarity-based organization. This created a cleaner input space for screening and reduced noise before more computationally intensive steps.
BEIT supported large-library in silico screening using docking-based prioritization. The workflow was designed to move from broad chemical space toward a focused, reviewable set of candidate structures suitable for further analysis.
Prioritized results were refined using higher-fidelity rescoring to help reduce false positives and improve confidence in candidate ranking. This step helped bridge the gap between broad screening output and a more actionable shortlist.
For selected compounds and series, BEIT provided FEP-oriented support to enable more rigorous comparison of prioritized candidates. The workflow emphasized reproducibility, transparent assumptions, and clear documentation for downstream decision-making.
