Category Archives: Blog

Openings: Grad, Postdoc, and Scientist

At this time (March 2017), we are looking for graduate students, postdoctoral fellows, and staff scientists to work on machine learning projects in medicine, chemistry and biology. We are looking to train scientific leaders, capable of innovative computational research. Our group is working in close collaboration with leading clinicians and scientists on biomedical imaging, drug toxicity modeling … Continue Reading ››

A Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes

A Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes  Dang, N. L., Hughes, T. B., Miller, G. P., and Swamidass, S. J. (2017). Chemical Research in Toxicology, DOI: 10.1021/acs.chemrestox.6b00336   Abstract: Structural alerts are commonly used in drug discovery to identify molecules likely to form reactive metabolites, and … Continue Reading ››

Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism

Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism

Hughes, T. B. and Swamidass, S. J. (2017). Chemical Research in Toxicology, 30(2), 642–656. TOC   Abstract: Many adverse drug reactions are thought to be caused by electrophilically reactive drug metabolites that conjugate to nucleophilic sites within DNA and proteins,causing cancer … Continue Reading ››