Optibrium and BioPharmics enter computational drug design collaboration


The Surflex eSim 3D module, planned for the 3rd quarter of 2021, will use BioPharmics’ 3D ligand-based design approaches

Optibrium and BioPharmics have announced a collaboration to combine computational design solutions with interactive user interfaces. The first project for the partnership will be a module for StarDrop, Optibrium’s small molecule design software.

The Surflex eSim 3D module, planned for the 3rd quarter of 2021, will use BioPharmics’ 3D ligand-based design approaches, offering virtual screening and compound design capabilities for targets without available 3D structure information.

BioPharmics develops algorithms and software for computational drug design. The company’s molecular similarity method, eSim, uses electrostatic field and molecular surface-shape comparisons and directional hydrogen-bonding preferences, combined with its ForceGen conformational search algorithm.

In studies, the company claims, this technology has proven its ability to predict active ligand conformations starting from known actives, even in the absence of 3D structure information for ligands or target.

Optibrium develops deep learning methods for computational drug discovery. StarDrop is the company’s suite of integrated software for small molecule design, optimisation, and data analysis, designed to improve the speed and productivity of the discovery process. The collaboration with Biopharmics is hoped to greatly enhance StarDrop’s capabilities for 3D ligand-based design, extending its range of in silico modelling and de novo design features.

Dr Matthew Segall, CEO at Optibrium, said: “We are excited to partner with BioPharmics and work with Drs. Ajay Jain and Ann Cleves, who are industry leaders in computational drug design methods. Our collaboration continues our commitment to offering best-in-class technologies to the pharmaceutical industry and further expand our comprehensive StarDrop software.”

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Dr Ann E. Cleves, Director of Applied Science at BioPharmics, said: “The BioPharmics team is delighted to see the eSim-3D technology integrated with the StarDrop platform. The collaboration will deliver ligand-based design into the hands of medicinal chemists, allowing direct use of state-of-the-art 3D computations from within an elegant and user-friendly interface.”