Guangyong Chen

Oct 21, 2024 | mdpi.com | Guangyong Chen |Yiqun Zhang |Rui Jiang

All articles published by MDPI are made immediately available worldwide under an open access license. No special permission is required to reuse all or part of the article published by MDPI, including figures and tables. For articles published under an open access Creative Common CC BY license, any part of the article may be reused without permission provided that the original article is clearly cited. For more information, please refer to https://www.mdpi.com/openaccess.

Sep 7, 2023 | nature.com | Chao Shen |Yu Kang |Furui Liu |Guangyong Chen |Chang-Yu Hsieh |RenLing Hu

AbstractMost molecular generative models based on artificial intelligence for de novo drug design are ligand-centric and do not consider the detailed three-dimensional geometries of protein binding pockets. Pocket-aware three-dimensional molecular generation is challenging due to the need to impose physical equivariance and to evaluate protein–ligand interactions when incrementally growing partially built molecules.