Simulations Plus Wins Small Business Innovation Research (SBIR) Grant

Division: PBPK

Simulations Plus, Inc. (AMEX: SLP), a leading provider of software for pharmaceutical discovery and development, today announced that it has been notified by the National Cancer Institute of the U.S. National Institutes of Health that it has been awarded a $100,000 Small Business Innovation Research grant for research that is expected to result in improved predictive capabilities in its ADMET Predictor™ software product.

Dr. Robert Fraczkiewicz, team leader for ADMET Cheminformatics for Simulations Plus and principal investigator for the grant said: “This grant will support the development and validation of a novel, very fast method of calculating quantum atomic and molecular descriptors – important properties of new drug molecules that govern their interactions with each other and their environment. Partial atomic charges are a good example of such descriptors. The science behind this is complex, but the importance of the method we are developing cannot be overstated since these parameters are essential for accurate predictive modeling of molecular properties. Some of our current models have been demonstrated to be the most accurate in the world and we have now developed a novel method to improve on them. Unfortunately, calculating quantum descriptors of sufficient quality currently requires sophisticated ab initio quantum chemistry technology and thus enormous amounts of computer time (CPU). This grant will support work that we have already begun to develop commercially useful calculation methods that are orders of magnitude faster and yet accurate enough to provide improved prediction of a number of properties for new drug-like molecules. We demonstrated in the preliminary studies for our proposal a speed improvement that reduces the calculation time from over 700 CPU-days to just minutes. This grant will enable us to refine and extend the method.”

Michael Bolger, chief scientist and director of life sciences for Simulations Plus, added: “We’re very excited about this award, because it is the first such grant to our life sciences team, and it means additional support for our in-house product development and company growth. Although the science behind this study is quite sophisticated, it is clear that the speed with which these descriptors can be calculated determines the speed at which they can be used in predictive software models for many important drug properties. Simulations Plus’ ADMET Predictor software presently provides industry-leading predictive models without quantum descriptors, but we have already demonstrated that with them, the predictive accuracy of a number of our models is even better. The ability to rapidly calculate these descriptors means that information can be used in predictive models in ADMET Predictor while still maintaining the very fast speed the program is renowned for, which is around 200,000 molecules per hour on a typical Windows PC.”

The primary objectives of the government’s SBIR program are to stimulate technological innovations in the private sector and to strengthen the role of small businesses in meeting federal research and development needs. Winners of Phase I SBIR grants have the opportunity to submit proposals for Phase II follow-on grants which are typically on the order of $750,000 over two years; although there is no assurance that a Phase II grant will be awarded.