Category Archives: Publication

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 ››

Update: Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network

This is a minor update to figure 10 in a recently published paper: Original Paper. The revised figure displays both the RMSE between each method and perfectly scaled prediction, and the R2 values for the Pearson correlation of the best-file line for that method. As measured by RMSE, the three methods have the same relative value as in … Continue Reading ››