Tingjun Hou

Research interests

Publications

• ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support

  Nucleic Acids Research · 2024 · https://doi.org/10.1093/nar/gkae236

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

  Journal of Medicinal Chemistry · 2021 · 10.1021/acs.jmedchem.1c01830

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

  Journal of Cheminformatics · 2021 · https://doi.org/10.1186/s13321-020-00479-8

• A unified drug–target interaction prediction framework based on knowledge graph and recommendation system

  Nature Communications · 2021 · 10.1038/s41467-021-27137-3

• ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

  Nucleic Acids Research · 2021 · https://doi.org/10.1093/nar/gkab255

• PROTAC-DB: an online database of PROTACs

  Nucleic Acids Research · 2020 · 10.1093/nar/gkaa807

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

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2019 · 10.1002/wcms.1429

• End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

  Chemical Reviews · 2019 · https://doi.org/10.1021/acs.chemrev.9b00055

• HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA

  Nucleic Acids Research · 2019 · 10.1093/nar/gkz397

• Janus Structures of Transition Metal Dichalcogenides as the Heterojunction Photocatalysts for Water Splitting

  The Journal of Physical Chemistry C · 2018 · 10.1021/acs.jpcc.7b11584

• Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

  Physical Chemistry Chemical Physics · 2018 · 10.1039/c7cp07623a

• Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

  Physical Chemistry Chemical Physics · 2016 · 10.1039/c6cp03670h

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

  Physical Chemistry Chemical Physics · 2016 · https://doi.org/10.1039/c6cp01555g

• The application of in silico drug-likeness predictions in pharmaceutical research

  Advanced Drug Delivery Reviews · 2015 · 10.1016/j.addr.2015.01.009

• Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

  Physical Chemistry Chemical Physics · 2014 · 10.1039/c4cp03179b

• Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set

  Physical Chemistry Chemical Physics · 2014 · 10.1039/c4cp01388c

• Allosite: a method for predicting allosteric sites

  Bioinformatics · 2013 · 10.1093/bioinformatics/btt399

• Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

  The Journal of Physical Chemistry B · 2013 · 10.1021/jp404160y

• 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

  Journal of Computational Chemistry · 2010 · 10.1002/jcc.21666

• Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

  Journal of Chemical Information and Modeling · 2010 · 10.1021/ci100275a

• Molecular Dynamics and Free Energy Studies on the Wild-type and Double Mutant HIV-1 Protease Complexed with Amprenavir and Two Amprenavir-Related Inhibitors: Mechanism for Binding and Drug Resistance

  Journal of Medicinal Chemistry · 2007 · 10.1021/jm0609162

• Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

  Current Computer - Aided Drug Design · 2006 · 10.2174/157340906778226454

• ADME Evaluation in Drug Discovery. 7. Prediction of Oral Absorption by Correlation and Classification

  Journal of Chemical Information and Modeling · 2006 · 10.1021/ci600343x

• ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach

  Journal of Chemical Information and Computer Sciences · 2003 · 10.1021/ci034184n

• ADME evaluation in drug discovery

  Journal of Molecular Modeling · 2002 · 10.1007/s00894-002-0101-1

Current projects

No projects listed.