Optibrium Widens Access to Industry-Leading Docking Method

New PyMOL interface extends access to Optibrium’s structure-based design method Surflex™-Dock

CAMBRIDGE, UK, 04 February 2025 – Optibrium, a leading developer of software and AI solutions for molecular design today announced the introduction of a new PyMOL Graphical User Interface (GUI) for Surflex™-Dock, its industry-leading structure-based design method, which is part of the company’s BioPharmics 3D molecular modelling suite. The intuitive and highly visual GUI makes Surflex™-Dock more easily accessible to computational and medicinal chemists modelling protein-ligand interactions.

Surflex™-Dock is a highly automated molecular docking method that provides top-tier docking enrichment in rigorous independent benchmarks. Its accurate pose prediction has been shown to outperform other docking methods, giving a more realistic picture of the binding of unknown (non-cognate) ligands for both small molecules and large macrocycles1, thereby improving the 3D design of potent ligands.

Initially, Surflex™-Dock was developed as a command-line tool, bringing advanced molecular docking to expert users. The GUI has been developed as a no-code plugin for PyMOL, an open-source molecular visualisation tool used extensively by computational and medicinal chemists. The addition of the Surflex™-Dock plugin for PyMOL will make Surflex™-Dock much more widely accessible to the molecular modelling community. Surflex™-Dock’s command-line interface will continue to be supported for expert-level use and large-scale batch processing.

Ann Cleves, VP of Application Science, BioPharmics Division, Optibrium, said: “To truly transform drug discovery, advanced methods need to be accessible by all those in the community who would benefit most. I am delighted to see this next step in our programme of development for the BioPharmics Platform, in which we are making cutting-edge methods for 3D molecular design more accessible to computational and medicinal chemists.”

The Surflex™-Dock plugin for PyMOL is available to users with a BioPharmics license at no additional cost.

  1. https://optibrium.com/about/news/optibrium-demonstrates-superior-molecular-docking-method-for-small-molecules-and-macrocycles/

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