Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods.

IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method.

A multitask GNN-based interpretable model for discovery of selective JAK inhibitors.

In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network.

Profiling prediction of nuclear receptor modulators with multi-task deep learning methods: toward the virtual screening.

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties.