57 results on '"Xie, Xiang‐Qun"'
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2. Virus-CKB 2.0: Viral-Associated Disease-Specific Chemogenomics Knowledgebase
3. How Do Modulators Affect the Orthosteric and Allosteric Binding Pockets?
4. Drug–Drug Interaction Between Oxycodone and Diazepam by a Combined in Silico Pharmacokinetic and Pharmacodynamic Modeling Approach
5. Binding Characterization of Agonists and Antagonists by MCCS: A Case Study from Adenosine A2A Receptor
6. Structural and in Vitro Functional Characterization of a Menthyl TRPM8 Antagonist Indicates Species-Dependent Regulation
7. Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent
8. Pain Chemogenomics Knowledgebase (Pain-CKB) for Systems Pharmacology Target Mapping and Physiologically Based Pharmacokinetic Modeling Investigation of Opioid Drug–Drug Interactions
9. Binding Characterization of GPCRs-Modulator by Molecular Complex Characterizing System (MCCS)
10. Pain-CKB, A Pain-Domain-Specific Chemogenomics Knowledgebase for Target Identification and Systems Pharmacology Research
11. Effects of α-Mangostin Derivatives on the Alzheimer’s Disease Model of Rats and Their Mechanism: A Combination of Experimental Study and Computational Systems Pharmacology Analysis
12. Introducing Virtual Oligomerization Inhibition to Identify Potent Inhibitors of Aβ Oligomerization
13. Prediction of the Binding Affinities and Selectivity for CB1 and CB2 Ligands Using Homology Modeling, Molecular Docking, Molecular Dynamics Simulations, and MM-PBSA Binding Free Energy Calculations
14. Insight into Ginkgo biloba L. Extract on the Improved Spatial Learning and Memory by Chemogenomics Knowledgebase, Molecular Docking, Molecular Dynamics Simulation, and Bioassay Validations
15. Structure-Based Design of Novel Biphenyl Amide Antagonists of Human Transient Receptor Potential Cation Channel Subfamily M Member 8 Channels with Potential Implications in the Treatment of Sensory Neuropathies
16. Molecular Mechanism and Kinetics of Amyloid-β42 Aggregate Formation: A Simulation Study
17. Deep Convolutional Generative Adversarial Network (dcGAN) Models for Screening and Design of Small Molecules Targeting Cannabinoid Receptors
18. Computational Systems Pharmacology-Target Mapping for Fentanyl-Laced Cocaine Overdose
19. Prediction of Orthosteric and Allosteric Regulations on Cannabinoid Receptors Using Supervised Machine Learning Classifiers
20. DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse Related GPCRs
21. SQSTM1/p62: A Potential Target for Neurodegenerative Disease
22. Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer
23. Development and Testing of Druglike Screening Libraries
24. ProSelection: A Novel Algorithm to Select Proper Protein Structure Subsets for in Silico Target Identification and Drug Discovery Research
25. StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics KnowledgeBase for Target Identification and Systems-Pharmacology Research
26. Difference and Influence of Inactive and Active States of Cannabinoid Receptor Subtype CB2: From Conformation to Drug Discovery
27. Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations
28. Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs
29. 64Cu-Labeled Somatostatin Analogues Conjugated with Cross-Bridged Phosphonate-Based Chelators via Strain-Promoted Click Chemistry for PET Imaging: In silico through in Vivo Studies
30. Comparative Normal/Failing Rat Myocardium Cell Membrane Chromatographic Analysis System for Screening Specific Components That Counteract Doxorubicin-Induced Heart Failure from Acontium carmichaeli
31. AlzPlatform: An Alzheimer’s Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research
32. Construction of a Spirooxindole Amide Library through Nitrile Hydrozirconation-Acylation-Cyclization Cascade
33. Novel Triaryl Sulfonamide Derivatives as Selective Cannabinoid Receptor 2 Inverse Agonists and Osteoclast Inhibitors: Discovery, Optimization, and Biological Evaluation
34. Trisubstituted Sulfonamides: A New Chemotype for Development of Potent and Selective CB2 Receptor Inverse Agonists
35. LiCABEDS II. Modeling of Ligand Selectivity for G-Protein-Coupled Cannabinoid Receptors
36. Nanoassembly of Surfactants with Interfacial Drug-Interactive Motifs as Tailor-Designed Drug Carriers
37. Lead Discovery, Chemistry Optimization, and Biological Evaluation Studies of Novel Biamide Derivatives as CB2 Receptor Inverse Agonists and Osteoclast Inhibitors
38. Molecular Fingerprint-Based Artificial Neural Networks QSAR for Ligand Biological Activity Predictions
39. Identification and Characterization of Human Apurinic/Apyrimidinic Endonuclease-1 Inhibitors
40. GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison
41. Compound Acquisition and Prioritization Algorithm for Constructing Structurally Diverse Compound Libraries
42. Residue Preference Mapping of Ligand Fragments in the Protein Data Bank
43. Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and Its Application on Modeling Ligand Functionality for 5HT-Subtype GPCR Families
44. Diverging DOS Strategy Using an Allene-Containing Tryptophan Scaffold and a Library Design that Maximizes Biologically Relevant Chemical Space While Minimizing the Number of Compounds
45. Construction of a Bicyclic β-Benzyloxy and β-Hydroxy Amide Library through a Multicomponent Cyclization Reaction
46. Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem
47. GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search
48. Fast Approaches for Molecular Polarizability Calculations
49. Genetic Algorithm-Optimized QSPR Models for Bioavailability, Protein Binding, and Urinary Excretion
50. 3D-QSAR Studies of Arylpyrazole Antagonists of Cannabinoid Receptor Subtypes CB1 and CB2. A Combined NMR and CoMFA Approach
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