Innovative predictive methods support virtual screening and compound design in the absence of 3D structure data
CAMBRIDGE, UK, 09 September 2021: Optibrium Ltd, a developer of software for drug discovery, today announced the release of the latest version of StarDrop™, its comprehensive software platform for small molecule design, optimisation and data analysis. StarDrop is used by more than 160 organisations worldwide, including many of the top global pharmaceutical companies. The release of StarDrop 7.1 further expands the platform’s 3D ligand-based design capabilities, providing access to high-performance methods for virtual screening and intuitive compound design in discovery projects where little or no structural information on targets is available.
This expansion is a result of the recently announced collaboration between BioPharmics LLC and Optibrium. Developed by BioPharmics, the proven tools for comparisons of electrostatic fields with molecular surface-shapes and directional hydrogen-bonding preferences (eSim) and conformational search (ForceGen) will be directly available to Optibrium’s global user base, enabling computational and experimental chemists direct use of expert 3D design tools in a user-friendly interface.
Available as an optional module, Surflex eSim3D seamlessly integrates with StarDrop’s compound optimisation and data analysis capabilities, helping to target high-quality compounds with an optimal balance of activities and key absorption, distribution, metabolism, excretion and toxicity (ADMET) properties quickly and confidently, leading to better compounds faster.
Dr Peter Hunt, Director of Computational Chemistry at Optibrium, said: “The launch of StarDrop 7.1 further demonstrates our ongoing commitment to providing best-in-class technologies across a comprehensive range of in silico modelling and compound design capabilities. It is a privilege to work with BioPharmics, one of the industry leaders in the 3D computational drug discovery solution space. We are proud to provide the unsurpassed accuracy and performance of BioPharmics’ cutting-edge ligand-based design methods to our StarDrop user community.”
Dr Ajay N. Jain, Founder and CEO of BioPharmics, said: “The BioPharmics team is excited to see our expert-focused computational tools become available to a broadened user group in StarDrop’s highly intuitive user interface. Our technology has repeatedly demonstrated its transformational impact on our customers’ discovery efforts, and widening access allows us to scale the value we bring to our customers.”
Dr Ann E. Cleves, Director of Applied Science at BioPharmics, added: “We are delighted by the release of the eSim technology integrated within the StarDrop platform. We believe that medicinal chemists will find the interface to be elegant and user-friendly, making the process of molecular design using state-of-the-art 3D computations a naturally interactive experience.”