Optibrium Widens Access to Industry-Leading Docking Method

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

4 February 2025 -- Cambridge, UK -- 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 Surflex-Dock plugin 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 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. For further information on Optibrium or its BioPharmics Platform for 3D molecular design, please visit https://optibrium.com/products/biopharmics/ contact info@optibrium.com or call +44 1223 815900.

About Optibrium
Optibrium develops exceptional software and AI solutions that help scientists advance their discovery projects. Cutting-edge science, backed up by rigorous research, underpins their intuitive software for compound design, optimisation and data analysis. Optibrium’s comprehensive in silico platform improves the speed, efficiency, and productivity of the chemistry discovery process and supports a worldwide customer base, including leading pharma, biotech, agrochemical and flavouring companies and not-for-profit and academic groups. Optibrium was founded in 2009 and is headquartered in Cambridge, UK, with a US subsidiary, Optibrium Inc., based in Cambridge MA. For further information, visit www.optibrium.com.