Simulations Plus, Inc. (NASDAQ: SLP), a leading provider of simulation and modeling software for pharmaceutical discovery and development, announced that it has released Version 4.5 of its ClassPharmer software for analysis of chemical libraries and design of new molecular structures.
Dr. David Miller, team leader for Discovery Informatics for Simulations Plus, said: “This update to ClassPharmer incorporates several significant improvements to further enhance the pharmaceutical research chemist’s ability to design new drug molecules faster and with greater insight than ever before. Pharmaceutical chemists have an extremely difficult task – finding a molecule in a potential set of perhaps a trillion, trillion, trillion, trillion, trillion (1060) small organic molecules that is able to satisfy hundreds of different criteria. Tools that can rapidly generate new molecular structures with desired characteristics, and that can assist the chemist to understand how changes to the structure of a molecule affect its many different qualities, are changing how discovery science is working.”
Dr. Miller continued: “In the drug discovery phase of chemistry, chemists work with large numbers of molecular structures. Some of them have been synthesized and tested against a therapeutic target. Some are only virtual molecules – they exist only in a structure drawing in a computer. ClassPharmer helps chemists to see relationships between the real structures and their measured properties, and to use those relationships to create and modify virtual molecules to identify the best ones for the next iteration of synthesis and tests. ClassPharmer 4.5 provides tight integration with our ADMET Predictor™ software, so that with ClassPharmer’s new methods for generating new molecules, the chemist can also use the predictive models in ADMET Predictor to assess whether the molecules are likely to have desirable properties.”
Dr. Michael Bolger, chief scientist for Simulations Plus added: “One of the powerful new features in ClassPharmer 4.5 is called Pair SARs. SAR refers to structure-activity relationships, where the term activity can refer to any property, or even to a collective score that represents many properties like our ADMET Risk score in ADMET Predictor. The Pair SAR feature rapidly identifies pairs of molecules that are nearly the same, but which have very different activities. This enables the chemist to see the particular small structural changes that produce large changes in activity, as well as those that have little or no effect. The valuable insight provided by this feature can guide the chemist to avoid making changes to a molecule that would result in poor properties while recognizing those that are not harmful, and might in fact lead to better activity or improvement in some other property.”
Dr. Bolger continued: “This is an exciting new version of ClassPharmer that moves the product forward from an already uniquely powerful tool for drug design and data mining. The tight integration with ADMET Predictor, the new Pair SAR feature, and a new set of chemical reaction rules for the generation of new molecules, along with a host of other user convenience features, combine to make Version 4.5 a very powerful tool. Compared to traditional methods, using ClassPharmer and ADMET Predictor to analyze experimental data for large sets of molecules, and to design new drug-like molecules, is like using a scientific calculator instead of pencil and paper to do complex mathematical operations. The speed and insight gained are incredible.”
Walt Woltosz, chairman and chief executive officer for Simulations Plus, added: “Dr. Miller and his team, along with Dr. Robert Fraczkiewicz and his team on ADMET Predictor, have combined the two best-in-class programs in their respective areas to produce what we believe is the most powerful molecule design and chemical data mining tool available today. I showed a prerelease version in