Standout Papers

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Ene... 2010 2026 2015 2020 2.0k
  1. Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations (2010)
    Tingjun Hou, Junmei Wang et al. Journal of Chemical Information and Modeling
  2. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties (2021)
    Guo‐Li Xiong, Zhenhua Wu et al. Nucleic Acids Research
  3. End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design (2019)
    Ercheng Wang, Huiyong Sun et al. Chemical Reviews
  4. Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power (2016)
    Zhe Wang, Huiyong Sun et al. Physical Chemistry Chemical Physics
  5. 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 (2010)
    Tingjun Hou, Junmei Wang et al. Journal of Computational Chemistry
  6. 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 (2014)
    Huiyong Sun, Youyong Li et al. Physical Chemistry Chemical Physics
  7. 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 (2014)
    Huiyong Sun, Youyong Li et al. Physical Chemistry Chemical Physics
  8. Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models (2013)
    Lei Xu, Huiyong Sun et al. The Journal of Physical Chemistry B
  9. HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA (2019)
    Gaoqi Weng, Ercheng Wang et al. Nucleic Acids Research
  10. 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 (2016)
    Fu Chen, Hui Liu et al. Physical Chemistry Chemical Physics
  11. The application of in silico drug-likeness predictions in pharmaceutical research (2015)
    Sheng Tian, Junmei Wang et al. Advanced Drug Delivery Reviews
  12. Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models (2021)
    Dejun Jiang, Zhenhua Wu et al. Journal of Cheminformatics
  13. ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support (2024)
    Li Fu, Shaohua Shi et al. Nucleic Acids Research
  14. AI‐Guided Design of Antimicrobial Peptide Hydrogels for Precise Treatment of Drug‐resistant Bacterial Infections (2025)
    Fan Wang, Jike Wang et al. Advanced Materials
  15. Discovery of antimicrobial peptides with notable antibacterial potency by an LLM-based foundation model (2025)
    Jike Wang, Yu Kang et al. Science Advances

Immediate Impact

10 by Nobel laureates 8 from Science/Nature 84 standout
Sub-graph 1 of 21

Citing Papers

Artificial intelligence in drug development
2025 Standout
ProTox 3.0: a webserver for the prediction of toxicity of chemicals
2024 Standout
102 intermediate papers

Works of Tingjun Hou being referenced

ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling
2023
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors
2003
and 80 more

Author Peers

Author Last Decade Papers Cites
Tingjun Hou 15418 10136 5202 538 27.7k
Junmei Wang 24505 7543 6889 395 44.4k
G. Klebe 14314 8586 3710 377 21.7k
David E. Shaw 26948 6644 5621 258 38.6k
Kenneth M. Merz 22663 4855 8535 371 40.6k
Alexander Tropsha 9105 13182 4367 297 22.6k
Holger Gohlke 16080 4772 3282 278 22.4k
Hualiang Jiang 16585 6383 2027 707 29.2k
Helen M. Berman 36404 7230 10080 241 48.2k
Brian K. Shoichet 23888 15092 4578 257 35.2k
Thomas E. Cheatham 28408 3823 4777 165 37.9k

All Works

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2026