2 papers
q-bio.QM2020
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding
Kevin McCloskey, Eric A. Sigel, Steven Kearnes +16
DNA-encoded small molecule libraries (DELs) have enabled discovery of novel inhibitors for many distinct protein targets of therapeutic value through screening of libraries with up…
cs.LG2018
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry
Kevin McCloskey, Ankur Taly, Federico Monti +2
Deep neural networks have achieved state of the art accuracy at classifying molecules with respect to whether they bind to specific protein targets. A key breakthrough would occur…