Simulations Plus Releases ClassPharmer™ Version 4.6
Simulations Plus, Inc. (NASDAQ: SLP), a leading provider of simulation and modeling software for pharmaceutical discovery and development, announces the release of ClassPharmer 4.6, the latest version of its state-of-the-art software used by pharmaceutical research scientists for analysis of chemical libraries and design of new molecular structures.
Dr. David Miller, team leader for Discovery Informatics for Simulations Plus, said: “In this new version of ClassPharmer, we’ve extended its data mining and molecule design capabilities to help medicinal and computational chemists with two of their most daunting drug research tasks – analyzing results from high throughput screening experiments, and then using the information gained from those experiments to design new molecules. None of the many thousands of molecules in a high throughput screen are likely to be a final drug molecule. Instead, these molecules help chemists understand what structural features are important for binding to a target protein. But binding to a target is only one of many important requirements for a molecule to become a commercial product. For example, the molecule must also not cause any of hundreds of unacceptable side effects, either by itself or through interactions with other medications. It must be chemically stable during storage, and it must be deliverable, which, in most cases, means having high enough solubility and permeability to be absorbed well in the gastrointestinal tract. It must be cleared out of the body in a reasonable amount of time. It must distribute into the various tissues in the body in an acceptable way. Molecule design is an extremely complicated and highly multidimensional problem. The aerospace and automotive industries learned years ago that this kind of complex multidimensional design can only be accomplished using computers.”
Dr. Miller continued: “We have a very long way to go to have the same design optimization capabilities as the aerospace and automotive industries. However, we believe the combination of ClassPharmer and our best-in-class ADMET Predictor™ property prediction software provides the most advanced multidimensional design capability available today for its level of design. The ClassPharmer/ADMET Predictor combination helps chemists to very rapidly use the data from initial experiments to generate new molecular structures, and then to screen them in the computer, without the need to actually make the new molecules and test them experimentally. Those that survive this initial ultra high throughput screening can be further screened using slower but more detailed computer software, and ultimately the best will be synthesized and tested in experiments. The productivity gain in early discovery from automated molecule design and evaluation is what the pharmaceutical industry needs to reduce the time and cost of bringing new medicines to market, and we expect to keep pushing the envelope to further extend the accuracy and speed of our tools for chemists who design molecules.”