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Simulations Plus Releases Software Update for Pharmaceutical Drug Design
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Simulations Plus, Inc. has 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.”
Dr. Miller continued: “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.”
“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. Miller said.
