Tingjun Hou
Orcid: 0000-0001-7227-2580
According to our database1,
Tingjun Hou
authored at least 152 papers
between 1999 and 2024.
Collaborative distances:
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Bibliography
2024
J. Cheminformatics, December, 2024
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.
J. Chem. Inf. Model., February, 2024
Dissecting the role of ALK double mutations in drug resistance to lorlatinib with in-depth theoretical modeling and analysis.
Comput. Biol. Medicine, February, 2024
2023
Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor <i>via</i> Combined Enhanced Sampling.
J. Chem. Inf. Model., December, 2023
From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery.
J. Chem. Inf. Model., December, 2023
J. Cheminformatics, December, 2023
In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences.
J. Cheminformatics, December, 2023
MetaRF: attention-based random forest for reaction yield prediction with a few trails.
J. Cheminformatics, December, 2023
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets.
J. Chem. Inf. Model., November, 2023
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.
J. Chem. Inf. Model., October, 2023
ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling.
Nat. Mac. Intell., September, 2023
ML-PLIC: a web platform for characterizing protein-ligand interactions and developing machine learning-based scoring functions.
Briefings Bioinform., September, 2023
Briefings Bioinform., September, 2023
On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate.
J. Chem. Inf. Model., August, 2023
Nucleic Acids Res., July, 2023
J. Chem. Inf. Model., June, 2023
Improved GNNs for Log <i>D</i><sub>7.4</sub> Prediction by Transferring Knowledge from Low-Fidelity Data.
J. Chem. Inf. Model., April, 2023
Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?
Briefings Bioinform., March, 2023
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?
Briefings Bioinform., March, 2023
Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials.
J. Chem. Inf. Model., February, 2023
Nucleic Acids Res., January, 2023
Nucleic Acids Res., January, 2023
Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis.
Briefings Bioinform., January, 2023
Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors.
Briefings Bioinform., January, 2023
Briefings Bioinform., January, 2023
Nat. Comput. Sci., 2023
Nat. Comput. Sci., 2023
J. Chem. Inf. Model., 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of <i>n</i>-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.
J. Comput. Chem., 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.
J. Comput. Chem., 2023
Multiscale Topology in Interactomic Network: From Transcriptome to Antiaddiction Drug Repurposing.
CoRR, 2023
From molecules to scaffolds to functional groups: building context-dependent molecular representation via multi-channel learning.
CoRR, 2023
Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023
Proceedings of the Thirty-Second International Joint Conference on Artificial Intelligence, 2023
2022
DDInter: an online drug-drug interaction database towards improving clinical decision-making and patient safety.
Nucleic Acids Res., 2022
Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism.
J. Chem. Inf. Model., 2022
J. Chem. Inf. Model., 2022
ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction.
J. Chem. Inf. Model., 2022
Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine Learning.
J. Chem. Inf. Model., 2022
Molecular View on the Dissociation Pathways and Transactivation Regulation Mechanism of Nonsteroidal GR Ligands.
J. Chem. Inf. Model., 2022
Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses.
J. Cheminformatics, 2022
J. Cheminformatics, 2022
Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes.
J. Cheminformatics, 2022
J. Cheminformatics, 2022
Bioinform., 2022
ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images.
Briefings Bioinform., 2022
Knowledge-based BERT: a method to extract molecular features like computational chemists.
Briefings Bioinform., 2022
Briefings Bioinform., 2022
fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation.
Briefings Bioinform., 2022
Characterizing the stabilization effects of stabilizers in protein-protein systems with end-point binding free energy calculations.
Briefings Bioinform., 2022
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Briefings Bioinform., 2022
2021
<i>DeepChargePredictor</i>: a web server for predicting QM-based atomic charges via <i>state-of-the-art</i> machine-learning algorithms.
Bioinform., November, 2021
Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning.
Nat. Mach. Intell., 2021
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties.
Nucleic Acids Res., 2021
CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors.
Nucleic Acids Res., 2021
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
J. Chem. Inf. Model., 2021
ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions.
J. Cheminformatics, 2021
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
J. Cheminformatics, 2021
The impact of cross-docked poses on performance of machine learning classifier for protein-ligand binding pose prediction.
J. Cheminformatics, 2021
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models.
J. Cheminformatics, 2021
MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction.
Briefings Bioinform., 2021
Identification of active molecules against Mycobacterium tuberculosis through machine learning.
Briefings Bioinform., 2021
PySmash: Python package and individual executable program for representative substructure generation and application.
Briefings Bioinform., 2021
Scopy: an integrated negative design python library for desirable HTS/VS database design.
Briefings Bioinform., 2021
ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds.
Briefings Bioinform., 2021
Improving structure-based virtual screening performance via learning from scoring function components.
Briefings Bioinform., 2021
Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules.
Briefings Bioinform., 2021
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets.
Briefings Bioinform., 2021
Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method.
Briefings Bioinform., 2021
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Briefings Bioinform., 2021
Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?
Briefings Bioinform., 2021
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions.
Briefings Bioinform., 2021
Beware of the generic machine learning-based scoring functions in structure-based virtual screening.
Briefings Bioinform., 2021
Briefings Bioinform., 2021
BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study.
Briefings Bioinform., 2021
2020
Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring.
J. Chem. Inf. Model., 2020
Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays.
J. Chem. Inf. Model., 2020
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities.
J. Chem. Inf. Model., 2020
Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis.
J. Chem. Inf. Model., 2020
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning.
J. Cheminformatics, 2020
Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning.
Bioinform., 2020
Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power.
Briefings Bioinform., 2020
2019
HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA.
Nucleic Acids Res., 2019
J. Chem. Inf. Model., 2019
ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches.
J. Chem. Inf. Model., 2019
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2019
farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods.
Bioinform., 2019
2018
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products.
J. Chem. Inf. Model., 2018
Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator.
J. Chem. Inf. Model., 2018
Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays.
Genom. Proteom. Bioinform., 2018
2017
Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches.
J. Chem. Inf. Model., August, 2017
Discovery of Novel and Selective Adenosine A<sub>2A</sub> Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening.
J. Chem. Inf. Model., June, 2017
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.
J. Cheminformatics, 2017
HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.
J. Cheminformatics, 2017
2016
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling.
J. Cheminformatics, 2016
Bioinform., 2016
2015
Structure-Activity Relationships and Anti-inflammatory Activities of <i>N</i>-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors.
J. Chem. Inf. Model., 2015
Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models.
J. Chem. Inf. Model., 2015
Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 Protease.
J. Chem. Inf. Model., 2015
2014
P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape.
PLoS Comput. Biol., 2014
Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility.
J. Chem. Inf. Model., 2014
J. Cheminformatics, 2014
2013
Feasibility of Using Molecular Docking-Based Virtual Screening for Searching Dual Target Kinase Inhibitors.
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures.
J. Chem. Inf. Model., 2013
Modeling Compound-Target Interaction Network of Traditional Chinese Medicines for Type II Diabetes Mellitus: Insight for Polypharmacology and Drug Design.
J. Chem. Inf. Model., 2013
Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches.
J. Chem. Inf. Model., 2013
Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches.
J. Chem. Inf. Model., 2013
Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling.
J. Chem. Inf. Model., 2013
Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines.
J. Cheminformatics, 2013
Proceedings of the International Work-Conference on Bioinformatics and Biomedical Engineering, 2013
2012
Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations.
J. Chem. Inf. Model., 2012
Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase.
J. Chem. Inf. Model., 2012
Concerted Movement in pH-Dependent Gating of FocA from Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2012
Studies on the Interactions between β<sub>2</sub> Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2012
ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs.
J. Chem. Inf. Model., 2012
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines.
J. Cheminformatics, 2012
2011
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2011
Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient.
J. Comput. Chem., 2011
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.
J. Comput. Chem., 2011
Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy.
Bioinform., 2011
2010
J. Chem. Inf. Model., 2010
J. Chem. Inf. Model., 2010
2009
Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas.
J. Chem. Inf. Model., 2009
2007
Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis.
J. Chem. Inf. Model., 2007
ADME Evaluation in Drug Discovery, 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine.
J. Chem. Inf. Model., 2007
ADME Evaluation in Drug Discovery, 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?
J. Chem. Inf. Model., 2007
ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification.
J. Chem. Inf. Model., 2007
On the detection of functionally coherent groups of protein domains with an extension to protein annotation.
BMC Bioinform., 2007
2006
Computational Analysis and Prediction of the Binding Motif and Protein Interacting Partners of the Abl SH3 Domain.
PLoS Comput. Biol., 2006
2005
J. Chem. Inf. Model., 2005
2004
J. Chem. Inf. Model., 2004
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties.
J. Chem. Inf. Model., 2004
ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach.
J. Chem. Inf. Model., 2004
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas [J. Chem. Inf. Comput. Sci. 1058-1067(2003)].
J. Chem. Inf. Model., 2004
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]
J. Chem. Inf. Model., 2004
2003
Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies.
J. Chem. Inf. Comput. Sci., 2003
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors.
J. Chem. Inf. Comput. Sci., 2003
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas.
J. Chem. Inf. Comput. Sci., 2003
2002
J. Chem. Inf. Comput. Sci., 2002
Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics.
J. Comput. Aided Mol. Des., 2002
2001
3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment.
J. Chem. Inf. Comput. Sci., 2001
2000
Three-Dimensional Quantitative Structure-Activity Relationship Analysis of the New Potent Sulfonylureas Using Comparative Molecular Similarity Indices Analysis.
J. Chem. Inf. Comput. Sci., 2000
1999
Applications of Genetic Algorithms on the Structure-Activity Relationship Analysis of Some Cinnamamides.
J. Chem. Inf. Comput. Sci., 1999