Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation

Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation

Abstract Three-dimensional (3D) conformations of a small molecule profoundly affect its binding to the target of interest, the resulting biological effects, and its disposition in living organisms, but it is challenging to accurately characterize the conformational ensemble experimentally. Here, we...

Full description

Bibliographic Details
Main Authors: Zimei Zhang, Gang Wang, Rui Li, Lin Ni, RunZe Zhang, Kaiyang Cheng, Qun Ren, Xiangtai Kong, Shengkun Ni, Xiaochu Tong, Li Luo, Dingyan Wang, Xiaojie Lu, Mingyue Zheng, Xutong Li
Format: Article
Language:English
Published: BMC 2023-06-01
Series:Journal of Cheminformatics
Subjects:
Conformations generation
Autoregressive
Transformer
Deep learning
Small molecules
Online Access:https://doi.org/10.1186/s13321-023-00726-8

Internet

https://doi.org/10.1186/s13321-023-00726-8

Similar Items