Lei Xu

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

Zhe Wang, Huiyong Sun, Xiaojun Yao et al. · Physical Chemistry Chemical Physics · 2016 · 929 citations

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

Huiyong Sun, Youyong Li, Sheng Tian et al. · Physical Chemistry Chemical Physics · 2014 · 706 citations

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

Huiyong Sun, Youyong Li, Mingyun Shen et al. · Physical Chemistry Chemical Physics · 2014 · 519 citations

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

Lei Xu, Huiyong Sun, Youyong Li et al. · The Journal of Physical Chemistry B · 2013 · 460 citations

Engineering, Computational Chemistry, Force Fields +19

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

Dejun Jiang, Chang‐Yu Hsieh, Yu Kang et al. · Journal of Medicinal Chemistry · 2021 · 230 citations