Chao Shen

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, Frontiers in Pharmacology.

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.

A magic drug target: Androgen receptor

Dan Li, Tingjun Hou, Wenfang Zhou, 2019, Medicinal research reviews.

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.

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Chang-Yu Hsieh, Guangyong Chen, Tingjun Hou, 2020, Journal of Cheminformatics.

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

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

Research_9873564 1..15

P. Pan, Tingjun Hou, Dongsheng Cao, 2022 .

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.

Discovery of a novel nonsteroidal selective glucocorticoid receptor modulator by virtual screening and bioassays

Dan Li, Feng Zhu, Tingjun Hou, 2022, Acta Pharmacologica Sinica.

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.

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

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

Synthesis and biological evaluation of heterocyclic bis-aryl amides as novel Src homology 2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitors.

Jia Li, Tingjun Hou, Lei Xu, 2020, Bioorganic & medicinal chemistry letters.

Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis

Dan Li, Tingjun Hou, Mojie Duan, 2021, Advanced science.

ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

Tingjun Hou, Dongsheng Cao, Zhe Wang, 2020, Journal of Cheminformatics.

Discovery of novel antagonists targeting the DNA binding domain of androgen receptor by integrated docking-based virtual screening and bioassays

Dan Li, Feng Zhu, Tingjun Hou, 2021, Acta Pharmacologica Sinica.

Discovery of novel antagonists targeting the DNA binding domain of androgen receptor by integrated docking-based virtual screening and bioassays

Dan Li, Feng Zhu, Tingjun Hou, 2020, Acta Pharmacologica Sinica.

PROTAC-DB 2.0: an updated database of PROTACs

Qiaojun He, Dan Li, Tingjun Hou, 2022, Nucleic Acids Res..

PROTAC-DB: an online database of PROTACs

Dong-Sheng Cao, Dan Li, Tingjun Hou, 2020, Nucleic Acids Res..

From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

Chao Shen, Junjie Ding, Tingjun Hou, 2019, WIREs Computational Molecular Science.

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..

Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening

K. Wan, Zhe Wang, Tianyu Zhang, 2021, Acta Pharmacologica Sinica.

Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening

K. Wan, Dan Li, Tingjun Hou, 2021, Acta Pharmacologica Sinica.

Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets

Yu Kang, Dongsheng Cao, Zhe Wang, 2020, Briefings Bioinform..

Combined strategies in structure-based virtual screening.

Tingjun Hou, Dongsheng Cao, Huiyong Sun, 2020, Physical chemistry chemical physics : PCCP.

Novel thieno[2,3-b]quinoline-procaine hybrid molecules: A new class of allosteric SHP-1 activators evolved from PTP1B inhibitors

Tingjun Hou, Jia Li, Qianwen Mu, 2022, Chinese Chemical Letters.

Featurization strategies for protein–ligand interactions and their applications in scoring function development

Tingjun Hou, Shao Liu, Dongsheng Cao, 2021, WIREs Computational Molecular Science.

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..

Improving structure-based virtual screening performance via learning from scoring function components

Dong-Sheng Cao, Chao Shen, Ai-Ping Lu, 2020, Briefings Bioinform..

InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions.

Jike Wang, Tingjun Hou, Lei Xu, 2021, Journal of medicinal chemistry.

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..

Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring

Wenling Ye, Chao Shen, Guoli Xiong, 2020, J. Chem. Inf. Model..

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.

Identification of active molecules against Mycobacterium tuberculosis through machine learning

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

Deep learning approaches for de novo drug design: An overview.

Jike Wang, Huiyong Sun, Tingjun Hou, 2021, Current opinion in structural biology.

ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches

Chao Shen, Tingjun Hou, Dongsheng Cao, 2019, 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 .

Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?

Huanxiang Liu, Tingjun Hou, Lei Xu, 2023, Briefings Bioinform..

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.

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.

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.