Variational graph encoders: a surprisingly effective generalist algorithm for holistic computer-aided drug design
Hilbert Yuen In Lam, Robbe Pincket, Hao Han, Xing Er Ong, Zechen Wang, Weifeng Li, Jamie Hinks, Liangzhen Zheng, Yanjie Wei, Yuguang Mu
The paper introduces a generalist model for drug design that predicts multiple properties simultaneously, achieving faster virtual screening and drug development with explainability.
bioRxiv · Jan 11, 2023 · PreprintBioinformatics