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

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Optibrium, a leading developer of software and AI solutions for molecular design, today announced a new 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 optimization.

An example of the visual output provided by the new QuanSA PyMOL plugin. m32 is approximately 50 times more potent than the structurally similar m01, despite having near identical patterns of hydrogen bonding (red and blue cones). The difference is explained by…

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