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, +5

Physical Chemistry Chemical Physics

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, +2

Physical Chemistry Chemical Physics

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, +5

Physical Chemistry Chemical Physics

ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints

Sheng Tian, Youyong Li, Junmei Wang, +2

Molecular Pharmaceutics

ADMET Evaluation in Drug Discovery. 13. Development of<i>in Silico</i>Prediction Models for P-Glycoprotein Substrates

Dan Li, Lei Chen, Youyong Li, +3

Molecular Pharmaceutics

Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches

Sheng Tian, Junmei Wang, Youyong Li, +2

Molecular Pharmaceutics

EngineeringMachine LearningCompound ClassMedicinal ChemistryData Science +18

Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility

Sheng Tian, Huiyong Sun, Peichen Pan, +4

Journal of Chemical Information and Modeling

Drug TargetEngineeringHit IdentificationMolecular BiologyProtein Folding +19

Discovery of potent necroptosis inhibitors targeting RIPK1 kinase activity for the treatment of inflammatory disorder and cancer metastasis

Jue Hou, Jie Ju, Zili Zhang, +13

Cell Death and Disease

P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape

Huiyong Sun, Youyong Li, Sheng Tian, +2

PLoS Computational Biology

Drug TargetMolecular BiologyTumor BiologyDrug ResistanceProtein Folding +14

Botulinum toxin type A promotes microglial M2 polarization and suppresses chronic constriction injury-induced neuropathic pain through the P2X7 receptor

Xianwei Gui, Hansen Wang, Lanxiang Wu, +4

Cell & Bioscience