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 ››

computation at the intersection of medicine, biology and chemistry.