Better molecule decisions before synthesis.
One integrated computational pipeline for small-molecule drug discovery — from target and pocket preparation through virtual screening, higher-fidelity rescoring, and scalable FEP.
We apply the right level of physics at the right stage: fast screening where scale matters, higher-fidelity scoring where confidence matters, and FEP where medicinal chemistry decisions need deeper evidence.
From target to lead decisions.
Use one stage or the full workflow, depending on where your program needs more confidence.
- Stage 01
Prepare the target and build credible binding hypotheses.
Target and pocket preparation, binding-mode hypotheses, and screening-ready structures that create a stronger foundation for downstream decisions.
- Stage 02
Screen libraries and prioritize hits at scale.
High-throughput docking and virtual screening to identify promising candidates faster, while improving pose quality and early ranking.
- Stage 03
Re-rank the shortlist with higher-fidelity physics.
Rescore selected compounds to reduce false positives, improve hit triage, and focus synthesis and assay budgets on the molecules most worth advancing.
- Stage 04
Optimize lead series with scalable FEP.
For congeneric series and medicinal chemistry cycles, we plan, run, and analyze FEP campaigns that help teams compare analogs with more confidence.
- Stage 05
Extend into covalent inhibitors and AI-ready data.
Covalent modeling and physics-grade datasets generated from the same computational backbone, ready for model training.
A practical FEP workspace for modern drug design teams.
BFEP brings mapping, analysis, and simulation into one environment for lead optimization. Visualize perturbation networks, inspect ligand relationships and confidence, and run high-fidelity free energy calculations at GPU scale.
A system designed to improve decision quality across the early discovery funnel.
One integrated workflow.
Target prep, docking, rescoring and FEP coordinated as a single pipeline — not a portfolio of disconnected tools.
Scientist-led delivery.
PhD computational chemists embedded in your program. Methods chosen for the decision at hand, not the default setting.
Value on today's hardware.
Production-grade results on classical and GPU infrastructure, with a clear path to hybrid and quantum methods as they mature.
Trusted on focused small-molecule discovery programs.
Candidate prioritization across two target programs — system preparation, virtual screening, rescoring, and FEP — delivered with clear reporting and reproducible methodology.
Computational hit triage for a focused discovery program — compound preparation, property assessment, virtual screening, docking, rescoring, and FEP support — delivered with structured reporting and reproducible methodology.
Bring us your target, your hit list, or your lead series.
We use advanced computational methods to help reduce uncertainty and support faster decision-making in your drug development program. We can improve, depict, or establish the target's structure. We can re-evaluate your initial set of results (hits) and indicate the best-fitting substance.
Our partners
We are proud member of
Inception Program for Startups
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