End-to-end computational support for two target programs.

Target preparation, pocket characterization, and binding-mode hypothesis building. Reference ligand placement validated against available co-crystal information.

Library-scale docking, pose-quality filtering, and pharmacophore-aware triage. Output: ranked, clustered hit lists ready for downstream rescoring.

Higher-fidelity rescoring (MM/PB(GB)SA + QM-grade) used to narrow the shortlist and reduce false positives before committing synthesis or assay budgets.

RBFE campaigns for the prioritized series — perturbation network planning, GPU-scale execution, and convergence analysis with cycle closure.