Optibrium Adds QuanSA PyMOL Plugin For Affinity Predictions
Optibrium on March 25, 2026 announced a QuanSA plugin for PyMOL that provides a graphical user interface for ligand-based binding affinity prediction as part of its BioPharmics 3D modelling platform, enabling chemists to visualize interactions and guide lead optimization. The company states QuanSA's physics‑motivated machine learning yields affinity accuracy comparable to free energy perturbation (FEP) at a fraction of the computational cost and without requiring protein structures.
Key Points
- 1Introduces QuanSA PyMOL plugin providing GUI for ligand-based binding affinity predictions
- 2Validates physics‑motivated ML delivers FEP-comparable accuracy without protein structures, lowering computational cost
- 3Enables chemists to visualize interactions earlier, reducing synthesis and testing in lead optimization
Scoring Rationale
High practical impact and official release, limited novelty because QuanSA previously existed as command-line tool.
Sources
Public references used for this report.
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