Xujun Zhang
机构: College of Pharmaceutical Science, Zhejiang University
每年引用次数
引用次数
引用: 571
H-指数: 13
I10-指数 : 15
出版物: 30
ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions.
Qiaojun He , Tingjun Hou , Dongsheng Cao , Bo Yang
Journal of Cheminformatics 13 ( 1) 6 -6
1
2021
Identification of active molecules against Mycobacterium tuberculosis through machine learning.
Tingjun Hou , Dongsheng Cao , Dan Li , Chao Shen
Briefings in Bioinformatics
14
2021
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
Huiyong Sun , Junmei Wang , Tingjun Hou , Hui Liu
Journal of Chemical Information and Modeling
10
2021
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions.
Chao Shen , Ye Hu , Zhe Wang , Xujun Zhang
Briefings in Bioinformatics 22 ( 1) 497 -514
6
2021
Beware of the generic machine learning-based scoring functions in structure-based virtual screening.
Chao Shen , Ye Hu , Zhe Wang , Xujun Zhang
Briefings in Bioinformatics 22 ( 3)
24
2021
Boosting protein--ligand binding pose prediction and virtual screening based on residue--atom distance likelihood potential and graph transformer
Chao Shen , Xujun Zhang , Yafeng Deng , Junbo Gao
Journal of Medicinal Chemistry 65 ( 15) 10691 -10706
6
2022
Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning
Jike Wang , Chang-Yu Hsieh , Mingyang Wang , Xiaorui Wang
Nature Machine Intelligence 3 ( 10) 914 -922
38
2021
Discovery of novel non-steroidal selective glucocorticoid receptor modulators by structure-and IGN-based virtual screening, structural optimization, and biological evaluation
Xueping Hu , Jinping Pang , Changwei Chen , Dejun Jiang
European Journal of Medicinal Chemistry 237 114382
3
2022
Knowledge-based BERT: a method to extract molecular features like computational chemists
Zhenxing Wu , Dejun Jiang , Jike Wang , Xujun Zhang
Briefings in Bioinformatics 23 ( 3) bbac131
7
2022
Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?
Chao Shen , Gaoqi Weng , Xujun Zhang , Elaine Lai-Han Leung
Briefings in Bioinformatics
18
2021
MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions
Dejun Jiang , Zhaofeng Ye , Chang-Yu Hsieh , Ziyi Yang
Chemical Science 14 ( 8) 2054 -2069
7
2023
The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction
Chao Shen , Xueping Hu , Junbo Gao , Xujun Zhang
Journal of cheminformatics 13 1 -18
22
2021
TocoDecoy: a new approach to design unbiased datasets for training and benchmarking machine-learning scoring functions
Xujun Zhang , Chao Shen , Ben Liao , Dejun Jiang
Journal of Medicinal Chemistry 65 ( 11) 7918 -7932
16
2022
A generalized protein–ligand scoring framework with balanced scoring, docking, ranking and screening powers
Chao Shen , Xujun Zhang , Chang-Yu Hsieh , Yafeng Deng
Chemical Science 14 ( 30) 8129 -8146
14
2023
Efficient and accurate large library ligand docking with KarmaDock
Xujun Zhang , Odin Zhang , Chao Shen , Wanglin Qu
Nature Computational Science 3 ( 9) 789 -804
18
2023
ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling
Odin Zhang , Jintu Zhang , Jieyu Jin , Xujun Zhang
Nature Machine Intelligence 5 ( 9) 1020 -1030
18
2023
Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency
Tianyue Wang , Langcheng Wang , Xujun Zhang , Chao Shen
Briefings in Bioinformatics 25 ( 1) bbad486 -bbad486
3
2024
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network
Haotian Zhang , Huifeng Zhao , Xujun Zhang , Qun Su
arXiv preprint arXiv:2308.02172
1
2023
Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop
Tianyue Wang , Xujun Zhang , Odin Zhang , Guangyong Chen
Research
2023
Proteome-wide profiling of the covalent-Druggable cysteines with a structure-based deep graph learning network
Hongyan Du , Dejun Jiang , Junbo Gao , Xujun Zhang
Research
11
2022