Comp. Chem. Paper of the Month – Sept 2022
Al Dossetter2022-12-21T11:17:01+00:00Exposing the Limitations of Molecular Machine Learning with Activity Cliffs J. Chem. Inf. Model. 2022, 62, 5938−5951 The title of this paper pulled in my attention immediately. The authors performed a comprehensive study of the ability of ML and DL to predict the larger drops in potency that can occur with small structural changes. Activity