Furui Liu

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.