MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules.

Multi-instance learning of graph neural networks for aqueous pKa prediction.

An inductive graph neural network model for compound-protein interaction prediction based on a homogeneous graph.

DrugSpaceX: a large screenable and synthetically tractable database extending drug space.

KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules.