Partnership will deliver a link between 2D and 3D design on medicinal chemists’ desktops

Optibrium™, providers of software for compound optimisation, and chemoinformatics specialist BioSolveIT, today announced that they will collaborate to create seamlessly integrated data analysis, visualisation and simulation software for drug research.

The two companies are known for their best-in-class prediction tools for selection and optimisation of potential therapeutics, where it is essential to recognise and resolve potential problems as early as possible. Computer software for ‘virtual design’ of drug candidate molecules prior to synthesis and testing is ubiquitous in medicinal chemistry and an important time-saver in research. As part of the agreement, both companies will exchange their proprietary technologies; the first phase will incorporate a suite of high-quality predictive models of absorption, distribution, metabolism and excretion (ADME) and physicochemical properties from Optibrium's StarDrop™ platform as an optional feature within BioSolveIT's SeeSAR™ package. This will be followed by the integration of SeeSAR's capabilities to work with 3D structural information into StarDrop's unique environment that guides the design of high quality compounds.

Dr. Matt Segall, CEO of Optibrium, commented: “Our customers tell us that they want to understand the relationship between the SAR in their data and the 3D structures of their compounds and protein targets. BioSolveIT's state-of-the-art and scientifically rigorous approach is unparalleled when it comes to visualising and predicting 3D binding - it was an obvious first choice to work with them. There is great synergy between our platforms' capabilities that needs seamless integration to provide the most value. The strongest binding molecule is of no use if it doesn't achieve sufficient exposure in a patient. Therefore, the discovery of a new drug is a multi-faceted optimisation challenge. The adsorption, distribution, metabolism, and excretion (ADME) behaviour, as well as the toxicity of compounds need to be always at the forefront of drug discovery - alongside target inhibition.”

BioSolveIT's Director of Application Science, Dr. Marcus Gastreich, said: “Having an integrated solution for the researcher is like a head-up display: The impact of easy-to-use software accompanying the research process must be non-obstructive but always there: All parameters nicely organised, plus a powerful and minimalistic alerting system are the keys to avoid costly failure.”

Dr. Christian Lemmen, CEO of BioSolveIT, said: “Both companies share a passion for intuitive and clean user interfaces - an aspect which is widely neglected in scientific software. Management has realised that users need easily accessible functionality besides scientific value in software. For both, we are proud to have Optibrium as a like-minded partner, their ADME property predictions are highly regarded by the industry.”

Optibrium is a world leader in the prediction of compound properties, such as solubility, metabolism, or penetration of the blood-brain-barrier, and the use of these predictions alongside experimental data to guide the selection and design of high quality compounds. Optibrium's StarDrop platform includes ground-breaking features, such as Card View™, which provides researchers with highly intuitive ways to explore the structure-activity relationships (SAR) in their data and identify new strategies for optimisation.

BioSolveIT is renowned for their extreme speed and accuracy in predicting “inhibition” in 3D - the strength of lock and key-like binding of candidate molecules in their target proteins; their radically simple and visual tools such as SeeSAR and LeadIT™ are used worldwide by big pharma and biotech companies.

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