Optibrium introduces graphical interface for QuanSA to enhance ligand-based affinity predictions

Optibrium announced a new quantitative surface-field analysis (QuanSA) plugin for PyMOL, providing an intuitive graphical user interface (GUI) for its ligand-based binding affinity prediction method, part of the company’s BioPharmics 3D molecular modelling platform. The new interface facilitates chemists’ access to accurate affinity predictions that guide the design of potent compounds, and reduces the synthesis and testing burden in lead optimisation. QuanSA is a differentiated and validated method that predicts the affinity of a potential drug molecule for its biological target. Originally developed as a command-line tool for expert computational users, QuanSA is now accessible to the wider chemistry community as a new PyMOL plugin. The plugin’s clear visualisations identify the key interactions that drive molecular affinity, providing essential insights that enable users to optimise the potency of their molecules. The QuanSA plugin follows the recent introduction of a PyMOL interface for Surflex-Dock2, Optibrium’s molecular docking method, and reflects the company’s ongoing efforts to make sophisticated 3D modelling methods more accessible. The command-line interface will continue to be fully supported for expert users and large-scale screening applications.