Learning Deep Architectures for Interaction Prediction in Structure-based Virtual Screening

no code implementations • 23 Oct 2016 • Adam Gonczarek, Jakub M. Tomczak, Szymon Zaręba, Joanna Kaczmar, Piotr Dąbrowski, Michał J. Walczak

We introduce a deep learning architecture for structure-based virtual screening that generates fixed-sized fingerprints of proteins and small molecules by applying learnable atom convolution and softmax operations to each compound separately.

BIG-bench Machine Learning