Xiaojun Yao

发表

Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I1/2 NIK Inhibitors

Huidong Yu, Dan Li, Lei Xu, 2019, Front. Pharmacol..

Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods.

Tingjun Hou, Zhe Wang, Dongsheng Cao, 2020, Physical chemistry chemical physics : PCCP.

Structural Modification of Aminophenylarsenoxides Generates Candidates for Leukemia Treatment via Thioredoxin Reductase Inhibition.

Danfeng Shi, Jianguo Fang, Xiaojun Yao, 2021, Journal of medicinal chemistry.

Exploring the thermodynamic, kinetic and inhibitory mechanisms of 5-iTU targeting mitotic kinase haspin by integrated molecular dynamics.

Qianqian Wang, E. Leung, Xiaojun Yao, 2021, Physical chemistry chemical physics : PCCP.

ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery.

Jike Wang, Huiyong Sun, Tingjun Hou, 2022, Journal of medicinal chemistry.

Antifibrotic pyridine-containing monoterpene alkaloids from Caryopteris glutinosa

Fei Wang, Dabo Pan, Xiaojun Yao, 2022, Phytochemistry.

Discovery of novel anti-tumor compounds targeting PARP-1 with induction of autophagy through in silico and in vitro screening

Xiaojun Yao, Qian-Qian Pang, Dan-feng Shi, 2022, Frontiers in Pharmacology.

(±)-Caryopterisines A and B, dimeric monoterpene alkaloids with unprecedented 6/5/5/5/6 pentacyclic rings scaffold from Caryopteris glutinosa.

Fei Wang, Dabo Pan, Guoyong Luo, 2021, Bioorganic chemistry.

Recent advances of IDH1 mutant inhibitor in cancer therapy

Y. Wang, Xiaojun Yao, Yuwei Wang, 2022, Frontiers in Pharmacology.

Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations.

Zhitong Bing, Xiaojun Yao, Lei Yang, 2022, ACS chemical neuroscience.

RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design.

Honglin Li, Jike Wang, Zhitong Bing, 2022, Journal of medicinal chemistry.

Dimacrolide Sesquiterpene Pyridine Alkaloids from the Stems of Tripterygium regelii

Ting Li, Zhi-Hong Jiang, Li-Ping Bai, 2016, Journal of Natural Medicines.

Influence of heat processing on the anti-inflammatory activity of fresh Smilax glabra based on PDE4 inhibition

Zhifeng Zhang, Lili He, Xiaojun Yao, 2022, Food chemistry: X.

Structural Basis of a Human Neutralizing Antibody Specific to the SARS-CoV-2 Spike Protein Receptor-Binding Domain

H. Liao, Jing Li, Xiaojun Yao, 2021, Microbiology spectrum.

Structure-Based Discovery and Biological Assays of a Novel PRMT5 Inhibitor for Non-Small Cell Lung Cancer

Qianqian Wang, Xiaojun Yao, Yingqing Chen, 2022, Molecules.

Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power.

Dan Li, Tingjun Hou, Huiyong Sun, 2016, Physical chemistry chemical physics : PCCP.

Selectively targeting individual bromodomain: drug discovery and molecular mechanisms.

Qianqian Wang, E. Leung, Xiaojun Yao, 2021, Pharmacological research.

Identification of metabolic vulnerabilities of receptor tyrosine kinases-driven cancer

Min Huang, Jian Ding, Hanlin Zeng, 2019, Nature Communications.

Pretreatment neutrophil-to-lymphocyte ratio is a predictive biomarker for EGFR TKI-treated patients with advanced EGFR-mutant Non-small cell lung cancer

Xinbing Sui, Ting Li, E. Leung, 2020, Translational cancer research.

Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power

Feng Zhu, Lei Xu, Tingjun Hou, 2018, Briefings Bioinform..

An analgesic peptide H-20 attenuates chronic pain via the PD-1 pathway with few adverse effects

Xiaojun Yao, Yu Ma, Gang Chen, 2022, Proceedings of the National Academy of Sciences of the United States of America.

Comprehensive Evaluation of Fourteen Docking Programs on Protein-Peptide Complexes and A New Strategy for Improving the Performance of Global Docking.

Tingjun Hou, Dongsheng Cao, Xiaojun Yao, 2020, Journal of chemical theory and computation.

An effective self-supervised framework for learning expressive molecular global representations to drug discovery

Sen Song, G. Xie, Xiaojun Yao, 2021, Briefings Bioinform..

Anticoagulant Dodecapeptide Suppresses Thrombosis In Vivo by Inhibiting the Thrombin Exosite-I Binding Site.

B. Zhu, M. Battino, Hui Chen, 2021, Journal of agricultural and food chemistry.

Discovery of N-(4-(Benzyloxy)-phenyl)-sulfonamide Derivatives as Novel Antagonists of the Human Androgen Receptor Targeting the Activation Function 2.

Huiyong Sun, Dan Li, Tingjun Hou, 2022, Journal of medicinal chemistry.

Learn molecular representations from large-scale unlabeled molecules for drug discovery pdf

Guotong Xie, Peng Gao, Sen Song, 2020, ArXiv.

Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4.

Huanxiang Liu, Tingjun Hou, Hui Liu, 2019, Physical chemistry chemical physics : PCCP.

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..

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

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

Molecular dynamics simulations reveal the disruption mechanism of a 2,4‐thiazolidinedione derivative C30 against tau hexapeptide (PHF6) oligomer

Huanxiang Liu, Xiaojun Yao, Haiyang Zhong, 2021, Proteins.

Revealing the positive binding cooperativity mechanism between the orthosteric and the allosteric antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations.

Xiaoli An, Qifeng Bai, Zhitong Bing, 2020, ACS chemical neuroscience.

Small-Molecule Inhibition of Androgen Receptor Dimerization as a Strategy against Prostate Cancer

Dan Li, Tingjun Hou, Weitao Fu, 2023, ACS central science.

Covalent Protein Modification: An Unignorable Factor for Bisphenol A-Induced Hepatotoxicity.

Hu-dan Pan, Jian-Lin Wu, Na Li, 2022, Environmental Science and Technology.

Identifying the molecular basis of Jinhong tablets against chronic superficial gastritis via chemical profile identification and symptom-guided network pharmacology analysis

Xiaojun Yao, Da-Bo Pan, Yang Yu, 2021, Journal of pharmaceutical analysis.

GCFMCL: predicting miRNA-drug sensitivity using graph collaborative filtering and multi-view contrastive learning

Xiangzheng Fu, Xiaojun Yao, Xinze Lian, 2023, Briefings Bioinform..

FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization.

Jike Wang, P. Pan, Dan Li, 2023, Journal of medicinal chemistry.

Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation.

Shuangyan Zhou, Huanxiang Liu, Xiaojun Yao, 2019, ACS chemical neuroscience.

CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.

Xiaojun Yao, Yuquan Li, Xiaorui Wang, 2023, Journal of Chemical Information and Modeling.

An Effective Plant Small Secretory Peptide Recognition Model Based on Feature Correction Strategy

Ming-Yu Liu, Xiangzheng Fu, Hao Li, 2023, J. Chem. Inf. Model..

Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power.

Youyong Li, Huiyong Sun, Dan Li, 2016, Physical chemistry chemical physics : PCCP.

Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space

P. Pan, Gaoqi Weng, Xiaojun Yao, 2024, J. Chem. Inf. Model..

Pharmacokinetics, absorption and transport mechanism for ginseng polysaccharides.

Xia Li, E. Leung, Guofan Wu, 2023, Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie.

ML-NPI: Predicting Interactions between Noncoding RNA and Protein Based on Meta-Learning in a Large-Scale Dynamic Graph

Xiaojun Yao, Linlin Zhuo, Xiangzheng Fu, 2023, J. Chem. Inf. Model..