Optibrium Ltd and BioPharmics LLC, leading providers of software and computational solutions for drug discovery, announce their partnership. Industry-leading 3D ligand-based design approaches from BioPharmics will be available in Optibrium’s small molecule design and optimization software -- StarDrop,
The collaboration will combine industry-leading computational design solutions with advanced interactive user interfaces to create a product for experimental and computational drug discovery experts.
The first outcome will be a new module for StarDrop™, Optibrium’s small molecule design, optimization and analysis software. The new Surflex eSim 3D module will leverage BioPharmics’ three-dimensional (3D) ligand-based design approaches, offering exceptional 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, utilizes electrostatic field and molecular surface-shape comparisons and directional hydrogen-bonding preferences, alongside thier ForceGen conformational search algorithm. This combination results in higher accuracy and performance than approaches reliant on heuristic molecular feature types to represent molecular electrostatics or atom-centric techniques to model molecular shape. In extensive studies, BioPharmics technology has proven its ability to predict active ligand conformations, even in the absence of 3D structure information for ligands or targets.
Optibrium develops comprehensive solutions and deep learning methods for computational drug discovery. StarDrop is Optibrium’s suite of integrated software for small molecule design, optimization, and data analysis, improving the speed and productivity of the discovery process.
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.”
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