RenLing Hu

Oct 18, 2023 | dx.doi.org | RenLing Hu |Jintu Zhang |Yu Kang |Zhe Wang

Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).

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.