Using attribution to decode binding mechanism in neural network models for chemistry [Chemistry]

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 if these models could reveal the fragment pharmacophores that are causally involved in binding. Extracting chemical details of binding from the networks could enable scientific...

Source: Proceedings of the National Academy of Sciences - June 10, 2019 Category: Science Authors: Kevin McCloskey, Ankur Taly, Federico Monti, Michael P. Brenner, Lucy J. Colwell Tags: Physical Sciences Source Type: research