184 citations · 249 across the 10 of their papers we have counts for
10 papers
Molexar: A Unified Multimodal Molecular Foundation Model for Drug Design
Haoyu Lin, Yiyan Liao, Jinmei Pan +3
Molecular generation is a central challenge in drug discovery, requiring models that explore vast chemical space while satisfying diverse design constraints. We present Molexar, a…
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction
Haoyu Lin, Shiwei Wang, Jintao Zhu +3
Protein (receptor)--ligand interaction prediction is a critical component in computer-aided drug design, significantly influencing molecular docking and virtual screening processes…
Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models
Weixin Xie, Jianhang Zhang, Qin Xie +4
Deep generative models have gained significant advancements to accelerate drug discovery by generating bioactive chemicals against desired targets. Nevertheless, most generated com…
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand Docking
Jintao Zhu, Zhonghui Gu, Jianfeng Pei +1
Molecular docking, a key technique in structure-based drug design, plays pivotal roles in protein-ligand interaction modeling, hit identification and optimization, in which accurat…
Synthesis-driven design of 3D molecules for structure-based drug discovery using geometric transformers
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. With their out…
MolMiner: You only look once for chemical structure recognition
Youjun Xu, Jinchuan Xiao, Chia-Han Chou +13
Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a…
Learning to design drug-like molecules in three-dimensional space using deep generative models
Yibo Li, Jianfeng Pei, Luhua Lai
Recently, deep generative models for molecular graphs are gaining more and more attention in the field of de novo drug design. A variety of models have been developed to generate t…
Regulation of interferon production as a potential strategy for COVID-19 treatment
Xiaobing Deng, Xiaoyu Yu, Jianfeng Pei
Regulating the upstream of the cytokines production could be a promising strategy to the treatment of COVID-19. We suggest to pay more attention to the dysregulated IFN-I productio…
Automatic Retrosynthetic Pathway Planning Using Template-free Models
Kangjie Lin, Youjun Xu, Jianfeng Pei +1
We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for give…
Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
Youjun Xu, Jianfeng Pei, Luhua Lai
For quantitative structure-property relationship (QSPR) studies in chemoinformatics, it is important to get interpretable relationship between chemical properties and chemical feat…