We are happy to have Matt Matlock officially join the group for his PhD. Matt has worked in the group over the last three years, but now that he is entering the PhD portion of his MD/PhD program, he will be with us full time.
Citation:Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network. Tyler B. Hughes, Grover P. Miller, and S. Joshua Swamidass. ACS Central Science. DOI: 10.1021/acscentsci.5b00131Abstract:
Drug toxicity is frequently caused by electrophilic reactive metabolites that covalently bind to proteins. Epoxides comprise … Continue Reading ››
Motivation: Cytochrome P450s are a family of enzymes responsible for the metabolism of approximately 90% of FDA approved drugs. Medicinal chemists often want to know which atoms of a … Continue Reading ››
Citation:
Swamidass, S. J., Schillebeeckx, C. N., Matlock, M., Hurle, M. R., & Agarwal, P. (2014). Combined Analysis of Phenotypic and Target-Based Screening in Assay Networks. Journal of biomolecular screening, 1087057114523068.
Abstract:
Small-molecule screens are an integral part of drug discovery. Public domain data in PubChem alone represent more than
158 million measurements, 1.2 million molecules, and 4300 assays. … Continue Reading ››
Citation:
Matlock, M., & Swamidass, S. J. (2013). Sharing Chemical Relationships Does Not Reveal Structures. Journal of chemical information and modeling, 54(1), 37-48.
Abstract: In this study, we propose a new, secure method of sharing useful chemical information from small-molecule libraries, without revealing the structures of the libraries’ molecules. Our method shares the relationship between molecules rather … Continue Reading ››
computation at the intersection of medicine, biology and chemistry.
Drug toxicity is frequently caused by electrophilic reactive metabolites that covalently bind to proteins. Epoxides comprise … 
