Eugene N. Muratov is a Research Associate Professor at Eshelman School of Pharmacy, UNC-Chapel Hill. He received an MS in chemical engineering in 2000 and a PhD in organic chemistry in 2004. In 2014-2023 he was visiting professor at Federal Universities of Goias and Paraiba, Brazil. His research interests are in the areas of cheminformatics, computer-assisted drug design, antiviral research, computational toxicology, and medicinal chemistry. He has co-authored more than 200 peer-reviewed publications and books.
PreS/MD and StopTox: In Silico NAM for Skin Sensitization
Modern chemical toxicology is facing a growing need to Reduce, Refine, and Replace animal tests for hazard identification. The most common animal assays for skin sensitization assessment of chemicals used as pesticides, pharmaceuticals, cosmetics, extractables and leachables in medical devices, degreasers, etc., are (r)LLNA and GPMT. These tests are based on murine and guinea pig data, respectively. To reduce the number of animals used in this research, we developed two NAMs: STopTox for mice and Pres/MD for guinea pigs. To develop these tools, we compiled, curated, and integrated the largest publicly available datasets and developed an ensemble of QSAR models for all existing regulatory accepted (or nominated as NAMs) assays for skin sensitization. All the models were validated according to the best practices in the field OECD QSAR principles, using data on compounds not included in the training sets. Independent external evaluation performed in collaboration with NIEHS and Inotiv also confirmed high predictive power of the developed models. We established a publicly accessible web portals for STopTox (https://stoptox.mml.unc.edu/) and PreS/MD (https://presmd.mml.unc.edu/) integrating all developed models. Scientists and regulators can use these portals to identify putative toxicants or non-toxicants in chemical libraries of interest.
