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Tuesday, May 04, 2021

SMU ChemGen for Drug Discovery

An example of rigorous prep  work that must be done consistently well. 

SMU's ChemGen Completes Essential Drug Discovery Work in Days

Southern Methodist University,  April 14, 2021

Southern Methodist University (SMU) researchers have developed ChemGen, a set of computer-driven routines that emulate chemical reactions in a laboratory, significantly reducing the time and costs of drug discovery. ChemGen accelerates pharmacological optimization from months to days, using high-performance computers like SMU's ManeFrame II shared high-performance computing cluster. The tool computationally generates molecular variants of the original chemical key, mimicking reactions under various combinations of circumstances. SMU's John Wise said, "A research group or pharmaceutical company need only actually synthesize the molecules with the best chances of being improved, leaving the thousands of unimproved molecules in the computer and not on the lab bench."  ... " 

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