no code implementations • 19 Jan 2024 • Haoyu Lin, Shiwei Wang, Jintao Zhu, Yibo Li, Jianfeng Pei, Luhua Lai
In order to equip the model to generalize to conformations beyond the confines of crystal structures and to adapt to molecular docking and virtual screening tasks, we propose a multi-objective strategy, that is, the model outputs three scores for scoring and ranking, docking, and screening, and the training process optimizes these three objectives simultaneously.
1 code implementation • 26 Nov 2023 • Jintao Zhu, Zhonghui Gu, Jianfeng Pei, Luhua Lai
Furthermore, in the Apo and AlphaFold2 modeled structures, DiffBindFR demonstrates superior advantages in accurate ligand binding pose and protein binding conformation prediction, making it suitable for Apo and AlphaFold2 structure-based drug design.
no code implementations • 23 May 2022 • Youjun Xu, Jinchuan Xiao, Chia-Han Chou, Jianhang Zhang, Jintao Zhu, Qiwan Hu, Hemin Li, Ningsheng Han, Bingyu Liu, Shuaipeng Zhang, Jinyu Han, Zhen Zhang, Shuhao Zhang, Weilin Zhang, Luhua Lai, Jianfeng Pei
Due to a backlog of decades and an increasing amount of these printed literature, there is a high demand for the translation of printed depictions into machine-readable formats, which is known as Optical Chemical Structure Recognition (OCSR).