Xujun Zhang

发表

Discovery of novel non-steroidal selective glucocorticoid receptor modulators by structure- and IGN-based virtual screening, structural optimization, and biological evaluation.

Dan Li, Tingjun Hou, Chao Shen, 2022, European journal of medicinal chemistry.

Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network

Lingxiao Jiang, P. Pan, Tingjun Hou, 2022, Research.

The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction

Tingjun Hou, Lei Xu, Zhe Wang, 2021, Journal of Cheminformatics.

VGSC-DB: an online database of voltage-gated sodium channels

Jiahui Yu, P. Pan, Tingjun Hou, 2022, Journal of Cheminformatics.

Boosting Protein-Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer.

P. Pan, Tingjun Hou, Lei Xu, 2022, Journal of medicinal chemistry.

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations

Tingjun Hou, Huiyong Sun, Peng Tao, 2021, J. Chem. Inf. Model..

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Tingjun Hou, Benben Liao, Jike Wang, 2021, Nature Machine Intelligence.

TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions.

Jike Wang, Tingjun Hou, Lei Xu, 2022, Journal of medicinal chemistry.

Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?

Dan Li, Tingjun Hou, Jinping Pang, 2021, Briefings Bioinform..

Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions

Gaoang Wang, Lei Xu, Chao Shen, 2020, Briefings Bioinform..

Beware of the generic machine learning-based scoring functions in structure-based virtual screening

Gaoang Wang, Lei Xu, Dongsheng Cao, 2020, Briefings Bioinform..

ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions

Gaoang Wang, Tingjun Hou, Gaoqi Weng, 2021, Journal of Cheminformatics.

MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2023, Chemical science.

Identification of active molecules against Mycobacterium tuberculosis through machine learning

Dan Li, Tingjun Hou, Xin Chai, 2021, Briefings Bioinform..

Multimodal data-based deep learning model for sitting posture recognition toward office workers’ health promotion

Junming Fan, Pai Zheng, Renzhong Tang, 2023, Sensors and Actuators A: Physical.

Molecular Generation with Reduced Labeling through Constraint Architecture

Jike Wang, Junmei Wang, Chang-Yu Hsieh, 2023, J. Chem. Inf. Model..

ASFP (AI-based Scoring Function Platform): a web server for the development of customized scoring functions

Qiaojun He, Tingjun Hou, Zhe Wang, 2020 .

ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling

Chang-Yu Hsieh, Guangyong Chen, Hongyan Du, 2023, Nature Machine Intelligence.

Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network

Chang-Yu Hsieh, Guangyong Chen, P. Pan, 2023, 2308.02172.

Efficient and accurate large library ligand docking with KarmaDock

Chang-Yu Hsieh, Guangyong Chen, Zhe Wang, 2023, Nature Computational Science.

A generalized protein–ligand scoring framework with balanced scoring, docking, ranking and screening powers

Chang-Yu Hsieh, P. Pan, Dan Li, 2023, Chemical science.

Knowledge-based BERT: a method to extract molecular features like computational chemists

Jike Wang, Tingjun Hou, Dongsheng Cao, 2022, Briefings Bioinform..

Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening.

Xujun Zhang, Yu Kang, Haotian Zhang, 2024, Accounts of chemical research.

ML-PLIC: a web platform for characterizing protein-ligand interactions and developing machine learning-based scoring functions

P. Pan, Dan Li, Tingjun Hou, 2023, Briefings Bioinform..

TB-IECS: an accurate machine learning-based scoring function for virtual screening

P. Pan, Tingjun Hou, Chao Shen, 2023, Journal of Cheminformatics.

Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions.

Jike Wang, P. Pan, Dan Li, 2023, Journal of Medicinal Chemistry.

CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training

P. Pan, Xujun Zhang, Jianfei Song, 2023, Chemical science.

Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation

P. Pan, Xujun Zhang, Zhenxing Wu, 2024, ArXiv.

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery

Hongyan Du, Dejun Jiang, Xujun Zhang, 2024, J. Chem. Inf. Model..

Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes

Dejun Jiang, Xujun Zhang, Yu Kang, 2024, J. Chem. Inf. Model..

A flexible data-free framework for structure-based de novo drug design with reinforcement learning

P. Pan, Dan Li, Hongyan Du, 2023, Chemical science.

Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency

Guangyong Chen, P. Pan, Xujun Zhang, 2023, Briefings in bioinformatics.