Simulations Plus (SLP), a provider of simulation and modeling software for pharmaceutical discovery and development, has released Admet Predictor Version 6.0 for molecular property predictions from structure.
Admet Predictor 6.0 now integrated with MedChem Designer offers graphical user interface improvements, expanded multidimensional graphics output and enhanced capabilities for exporting results.
SLP Admet cheminformatics team leader Robert Fraczkiewicz said with Version 6.0, the company has extended the predictive capabilities of Admet Predictor to new areas, including additional models for metabolism and toxicity, as well as to predicting sites of metabolic attack and the metabolites produced.
"Predicting which parts of a molecule are likely to be attacked by the more common metabolic enzymes can help chemists redesign their molecules to reduce excessive break down in the body," Fraczkiewicz added.
SLP chairman and chief executive officer Walt Woltosz said the new version of the software is used in new chemical entity (NCE) project to design molecules that inhibit the Plasmodium falciparum malaria parasite.