# | Title | Journal | Year | Citations |
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1 | 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 | 669 |
2 | Quercetin as a tyrosinase inhibitor: Inhibitory activity, conformational change and mechanism | Food Research International | 2017 | 178 |
3 | Toward data‐efficient learning: A benchmark for COVID‐19 CT lung and infection segmentation | Medical Physics | 2021 | 155 |
4 | COVID-19 Docking Server: a meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19 | Bioinformatics | 2020 | 122 |
5 | Inhibitory mechanism of two allosteric inhibitors, oleanolic acid and ursolic acid on α-glucosidase | International Journal of Biological Macromolecules | 2018 | 106 |
6 | AbdomenCT-1K: Is Abdominal Organ Segmentation a Solved Problem? | IEEE Transactions on Pattern Analysis and Machine Intelligence | 2022 | 101 |
7 | Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment | Proteins: Structure, Function and Bioinformatics | 2019 | 99 |
8 | InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein–Ligand Interaction Predictions | Journal of Medicinal Chemistry | 2021 | 87 |
9 | Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment | Proteins: Structure, Function and Bioinformatics | 2021 | 73 |
10 | BitterX: a tool for understanding bitter taste in humans | Scientific Reports | 2016 | 53 |
11 | The inflammatory cytokine IL-6 induces FRA1 deacetylation promoting colorectal cancer stem-like properties | Oncogene | 2019 | 48 |
12 | The structure of erastin-bound xCT–4F2hc complex reveals molecular mechanisms underlying erastin-induced ferroptosis | Cell Research | 2022 | 48 |
13 | Boosting Protein–Ligand Binding Pose Prediction and Virtual Screening Based on Residue–Atom Distance Likelihood Potential and Graph Transformer | Journal of Medicinal Chemistry | 2022 | 44 |
14 | Molecular Dynamics Simulations of Wild Type and Mutants of SAPAP in Complexed with Shank3 | International Journal of Molecular Sciences | 2019 | 43 |
15 | Molecular dynamics simulation study reveals potential substrate entry path into γ-secretase/presenilin-1 | Journal of Structural Biology | 2015 | 41 |
16 | Delineating the activation mechanism and conformational landscape of a class B G protein-coupled receptor glucagon receptor | Computational and Structural Biotechnology Journal | 2022 | 40 |
17 | Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study | Physical Chemistry Chemical Physics | 2019 | 39 |
18 | Membrane and genomic DNA dual-targeting of citrus flavonoid naringenin against Staphylococcus aureus | Integrative Biology (United Kingdom) | 2017 | 36 |
19 | Voltage-gated sodium channels: structures, functions, and molecular modeling | Drug Discovery Today | 2019 | 36 |
20 | Facet engineered TiO2 hollow sphere for the visible-light-mediated degradation of antibiotics via ligand-to-metal charge transfer | Ceramics International | 2020 | 36 |
21 | Design, synthesis and evaluation of cinnamic acid ester derivatives as mushroom tyrosinase inhibitors | MedChemComm | 2018 | 33 |
22 | Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop Templates | Journal of Physical Chemistry B | 2018 | 33 |
23 | Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays | Genomics, Proteomics and Bioinformatics | 2018 | 32 |
24 | Application of reverse docking for target prediction of marine compounds with anti-tumor activity | Journal of Molecular Graphics and Modelling | 2017 | 31 |
25 | CoDockPP: A Multistage Approach for Global and Site-Specific Protein–Protein Docking | Journal of Chemical Information and Modeling | 2019 | 30 |
26 | Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning | Frontiers in Pharmacology | 2020 | 29 |
27 | Harnessing Reversed Allosteric Communication: A Novel Strategy for Allosteric Drug Discovery | Journal of Medicinal Chemistry | 2021 | 29 |
28 | Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis | Advanced Science | 2022 | 28 |
29 | Benzo[ c ][1,2,5]thiadiazole derivatives: A new class of potent Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitors | Bioorganic and Medicinal Chemistry Letters | 2017 | 27 |
30 | Regulation of poly ADP-Ribose polymerase 1 functions by post-translational modifications | Frontiers in Bioscience - Landmark | 2018 | 26 |
31 | Theoretical 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 Calculations | Current Computer-Aided Drug Design | 2020 | 24 |
32 | Reliability of Docking-Based Virtual Screening for GPCR Ligands with Homology Modeled Structures: A Case Study of the Angiotensin II Type I Receptor | ACS Chemical Neuroscience | 2019 | 23 |
33 | Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors | Frontiers in Pharmacology | 2020 | 23 |
34 | Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK | Physical Chemistry Chemical Physics | 2018 | 22 |
35 | The role of histone lysine methyltransferase NSD3 in cancer | OncoTargets and Therapy | 2018 | 22 |
36 | Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation | Journal of Molecular Modeling | 2019 | 22 |
37 | Rational Design of Novel Phosphoinositide 3‐Kinase Gamma (PI3Kγ) Selective Inhibitors: A Computational Investigation Integrating 3D‐QSAR, Molecular Docking and Molecular Dynamics Simulation | Chemistry and Biodiversity | 2019 | 21 |
38 | Silencing of histone methyltransferase NSD3 reduces cell viability in osteosarcoma with induction of apoptosis | Oncology Reports | 2017 | 20 |
39 | The selenium-containing drug ebselen potently disrupts LEDGF/p75-HIV-1 integrase interaction by targeting LEDGF/p75 | Journal of Enzyme Inhibition and Medicinal Chemistry | 2020 | 20 |
40 | High-throughput screening and rational design of biofunctionalized surfaces with optimized biocompatibility and antimicrobial activity | Nature Communications | 2021 | 20 |
41 | Ag/Ag2O confined visible-light driven catalyst for highly efficient selective hydrogenation of nitroarenes in pure water medium at room temperature | Chemical Engineering Journal | 2020 | 19 |
42 | Exploring the molecular basis of RNA recognition by the dimeric RNA-binding protein via molecular simulation methods | RNA Biology | 2016 | 18 |
43 | VfoldLA: A web server for loop assembly-based prediction of putative 3D RNA structures | Journal of Structural Biology | 2019 | 18 |
44 | The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction | Journal of Cheminformatics | 2021 | 18 |
45 | How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study | Scientific Reports | 2017 | 16 |
46 | Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power | Briefings in Bioinformatics | 2018 | 16 |
47 | Insight into the selective mechanism of phosphoinositide 3‐kinase γ with benzothiazole and thiazolopiperidine γ‐specific inhibitors by in silico approaches | Chemical Biology and Drug Design | 2019 | 16 |
48 | DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges | Briefings in Bioinformatics | 2021 | 16 |
49 | Discovery of a small molecule inhibitor of cullin neddylation that triggers ER stress to induce autophagy | Acta Pharmaceutica Sinica B | 2021 | 16 |
50 | Molecular Dynamics Simulations of Ternary Complexes: Comparisons of LEAFY Protein Binding to Different DNA Motifs | Journal of Chemical Information and Modeling | 2015 | 15 |