Search Results for author: Jianfeng Pei

Found 8 papers, 2 papers with code

DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction

1 code implementation19 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.

Contrastive Learning Molecular Docking +1

Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models

no code implementations2 Jan 2024 Weixin Xie, Jianhang Zhang, Qin Xie, Chaojun Gong, Youjun Xu, Luhua Lai, Jianfeng Pei

Deep generative models have gained significant advancements to accelerate drug discovery by generating bioactive chemicals against desired targets.

Drug Discovery

DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand Docking

1 code implementation26 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.

Molecular Docking Pose Prediction

Synthesis-driven design of 3D molecules for structure-based drug discovery using geometric transformers

no code implementations31 Dec 2022 Yibo Li, Jianfeng Pei, Luhua Lai

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation.

Drug Discovery

MolMiner: You only look once for chemical structure recognition

no code implementations23 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).

object-detection Object Detection +1

Learning to design drug-like molecules in three-dimensional space using deep generative models

no code implementations17 Apr 2021 Yibo Li, Jianfeng Pei, Luhua Lai

The architecture of L-Net is specifically optimized for drug-like molecules, and a set of metrics is assembled to comprehensively evaluate its performance.

valid

Regulation of interferon production as a potential strategy for COVID-19 treatment

no code implementations2 Mar 2020 Xiaobing Deng, Xiaoyu Yu, Jianfeng Pei

Regulating the upstream of the cytokines production could be a promising strategy to the treatment of COVID-19.

Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction

no code implementations16 Apr 2017 Youjun Xu, Jianfeng Pei, Luhua Lai

The two external prediction accuracy of deepAOT-CR is 95. 0% and 94. 1%, while the R2 and MAE are 0. 861 and 0. 204 for test set I, respectively.

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