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#TitleJournalYearCitations
1Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring powerPhysical Chemistry Chemical Physics2016669
2Quercetin as a tyrosinase inhibitor: Inhibitory activity, conformational change and mechanismFood Research International2017178
3Toward data‐efficient learning: A benchmark for COVID‐19 CT lung and infection segmentationMedical Physics2021155
4COVID-19 Docking Server: a meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19Bioinformatics2020122
5Inhibitory mechanism of two allosteric inhibitors, oleanolic acid and ursolic acid on α-glucosidaseInternational Journal of Biological Macromolecules2018106
6AbdomenCT-1K: Is Abdominal Organ Segmentation a Solved Problem?IEEE Transactions on Pattern Analysis and Machine Intelligence2022101
7Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experimentProteins: Structure, Function and Bioinformatics201999
8InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein–Ligand Interaction PredictionsJournal of Medicinal Chemistry202187
9Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experimentProteins: Structure, Function and Bioinformatics202173
10BitterX: a tool for understanding bitter taste in humansScientific Reports201653
11The inflammatory cytokine IL-6 induces FRA1 deacetylation promoting colorectal cancer stem-like propertiesOncogene201948
12The structure of erastin-bound xCT–4F2hc complex reveals molecular mechanisms underlying erastin-induced ferroptosisCell Research202248
13Boosting Protein–Ligand Binding Pose Prediction and Virtual Screening Based on Residue–Atom Distance Likelihood Potential and Graph TransformerJournal of Medicinal Chemistry202244
14Molecular Dynamics Simulations of Wild Type and Mutants of SAPAP in Complexed with Shank3International Journal of Molecular Sciences201943
15Molecular dynamics simulation study reveals potential substrate entry path into γ-secretase/presenilin-1Journal of Structural Biology201541
16Delineating the activation mechanism and conformational landscape of a class B G protein-coupled receptor glucagon receptorComputational and Structural Biotechnology Journal202240
17Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation studyPhysical Chemistry Chemical Physics201939
18Membrane and genomic DNA dual-targeting of citrus flavonoid naringenin against Staphylococcus aureusIntegrative Biology (United Kingdom)201736
19Voltage-gated sodium channels: structures, functions, and molecular modelingDrug Discovery Today201936
20Facet engineered TiO2 hollow sphere for the visible-light-mediated degradation of antibiotics via ligand-to-metal charge transferCeramics International202036
21Design, synthesis and evaluation of cinnamic acid ester derivatives as mushroom tyrosinase inhibitorsMedChemComm201833
22Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop TemplatesJournal of Physical Chemistry B201833
23Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and BioassaysGenomics, Proteomics and Bioinformatics201832
24Application of reverse docking for target prediction of marine compounds with anti-tumor activityJournal of Molecular Graphics and Modelling201731
25CoDockPP: A Multistage Approach for Global and Site-Specific Protein–Protein DockingJournal of Chemical Information and Modeling201930
26Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep LearningFrontiers in Pharmacology202029
27Harnessing Reversed Allosteric Communication: A Novel Strategy for Allosteric Drug DiscoveryJournal of Medicinal Chemistry202129
28Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model AnalysisAdvanced Science202228
29Benzo[ c ][1,2,5]thiadiazole derivatives: A new class of potent Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitorsBioorganic and Medicinal Chemistry Letters201727
30Regulation of poly ADP-Ribose polymerase 1 functions by post-translational modificationsFrontiers in Bioscience - Landmark201826
31Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy CalculationsCurrent Computer-Aided Drug Design202024
32Reliability of Docking-Based Virtual Screening for GPCR Ligands with Homology Modeled Structures: A Case Study of the Angiotensin II Type I ReceptorACS Chemical Neuroscience201923
33Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β InhibitorsFrontiers in Pharmacology202023
34Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALKPhysical Chemistry Chemical Physics201822
35The role of histone lysine methyltransferase NSD3 in cancerOncoTargets and Therapy201822
36Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulationJournal of Molecular Modeling201922
37Rational Design of Novel Phosphoinositide 3‐Kinase Gamma (PI3Kγ) Selective Inhibitors: A Computational Investigation Integrating 3D‐QSAR, Molecular Docking and Molecular Dynamics SimulationChemistry and Biodiversity201921
38Silencing of histone methyltransferase NSD3 reduces cell viability in osteosarcoma with induction of apoptosisOncology Reports201720
39The selenium-containing drug ebselen potently disrupts LEDGF/p75-HIV-1 integrase interaction by targeting LEDGF/p75Journal of Enzyme Inhibition and Medicinal Chemistry202020
40High-throughput screening and rational design of biofunctionalized surfaces with optimized biocompatibility and antimicrobial activityNature Communications202120
41Ag/Ag2O confined visible-light driven catalyst for highly efficient selective hydrogenation of nitroarenes in pure water medium at room temperatureChemical Engineering Journal202019
42Exploring the molecular basis of RNA recognition by the dimeric RNA-binding protein via molecular simulation methodsRNA Biology201618
43VfoldLA: A web server for loop assembly-based prediction of putative 3D RNA structuresJournal of Structural Biology201918
44The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose predictionJournal of Cheminformatics202118
45How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling StudyScientific Reports201716
46Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening powerBriefings in Bioinformatics201816
47Insight into the selective mechanism of phosphoinositide 3‐kinase γ with benzothiazole and thiazolopiperidine γ‐specific inhibitors by in silico approachesChemical Biology and Drug Design201916
48DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic chargesBriefings in Bioinformatics202116
49Discovery of a small molecule inhibitor of cullin neddylation that triggers ER stress to induce autophagyActa Pharmaceutica Sinica B202116
50Molecular Dynamics Simulations of Ternary Complexes: Comparisons of LEAFY Protein Binding to Different DNA MotifsJournal of Chemical Information and Modeling201515