Simulations Plus, Inc. (AMEX:SLP), a leading provider of simulation and modeling software for pharmaceutical discovery and development, and Enslein Research, Inc., of Rochester, New York, announced today that they have signed a collaboration agreement that will provide Simulations Plus with exclusive access to a database of metabolism measurements for an important group of Cytochrome P450 (CYP) enzymes that are involved in the metabolism of a large number of drug-like molecules.
Walt Woltosz, chairman and chief executive officer of Simulations Plus, said: “In our work with Enslein Research for over a year, we have combined the strength of our modeling methods in ADMET Predictor/Modeler with the meticulously detailed metabolism data that Dr. Enslein and his team have assembled from the scientific literature. The combination of their unique data set with our modeling methodologies resulted in a predictive model for the most prominent enzyme for human drug metabolism, known as CYP3A4. A major pharmaceutical company conducted a blind test on part of this model earlier this year using data from their own compounds where the metabolism had been measured, and the response was that this was indeed a very useful model. We are now in the process of building additional models for several more enzymes from this data set. The ability to predict metabolism for CYP enzymes will be an exciting addition to our ADMET Predictor capabilities.”
Dr. Enslein added: “We have been pleased to work with the scientists at Simulations Plus for almost a year and a half on this very challenging problem of predicting metabolism kinetics from molecular structure. A few companies offer predictions for metabolism that only provide an indication of whether or not a new molecule is likely to be metabolized by a particular enzyme. Our data and models go further to estimate the rate of metabolism. With an estimated rate, a scientist can decide, for example, which of two molecules that are both likely to be metabolized by a particular CYP enzyme would be better to take forward into development. Without rate, the two could appear to be equal. Having this kind of quantitative estimate should provide yet another way to eliminate problem molecules early in the discovery process.” Ron Creeley, vice president of marketing and sales for Simulations Plus, said: “The resulting models from this exclusive agreement will be embodied in an extra-cost ‘Enslein Metabolism Module’ in our best-in-class ADMET Predictor software. Under the terms of the agreement, revenues received from licenses for this additional module will be shared with Enslein Research. Based on the encouragement we received from our large pharmaceutical company test, we believe that this will be a module that will be in wide demand. The cost of measuring metabolism in the lab is significant, so we expect this tool will help to lower costs and save time by identifying molecules that are likely to have very high rates of metabolism, and so would be undesirable compared to others with lower metabolic rates.”