VDDB: a comprehensive resource and machine learning platform for antiviral drug discovery

no code implementations • 17 Sep 2022 • Shunming Tao, Yihao Chen, Jingxing Wu, Duancheng Zhao, Hanxuan Cai, Ling Wang

Virus infection is one of the major diseases that seriously threaten human health.

Activity Prediction Drug Discovery

FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction

no code implementations • 8 May 2022 • Hanxuan Cai, Huimin Zhang, Duancheng Zhao, Jingxing Wu, Ling Wang

In addition, we analyzed the influence of different molecular fingerprints, and the effects of molecular graphs and molecular fingerprints on the performance of the FP-GNN model.

Molecular Property Prediction Property Prediction