Title: Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure-Activity Relationship Models Based on Deep Neural Networks?
Author(s): Liu, RF; Wang, H; Glover, KP; Feasel, MG; Wallqvist, A
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING Volume: 59 Issue: 1 Pages: 117-126 DOI: 10.1021/acs.jcim.8b00348 Published: JAN 2019