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Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications

The AAPS journal, 2018-04, Vol.20 (3), p.59-59, Article 59

2018

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Deep Learning for Drug Design: an Artificial Intelligence Paradigm for Drug Discovery in the Big Data Era

The AAPS journal, 2018-03, Vol.20 (3), p.58-58, Article 58

2018

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Generative chemistry: drug discovery with deep learning generative models

Journal of molecular modeling, 2021-02, Vol.27 (3), p.71-71, Article 71

2021

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Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.1440-1452

2019

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Cryo-EM Structure of the Human Cannabinoid Receptor CB2-Gi Signaling Complex

Cell, 2020-02, Vol.180 (4), p.645-654.e13

2020

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AlzPlatform: An Alzheimer’s Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research

Journal of chemical information and modeling, 2014-04, Vol.54 (4), p.1050-1060

2014

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Virus-CKB: an integrated bioinformatics platform and analysis resource for COVID-19 research

Briefings in bioinformatics, 2021-03, Vol.22 (2), p.882-895

2021

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p62/SQSTM1/Sequestosome-1 is an N-recognin of the N-end rule pathway which modulates autophagosome biogenesis

Nature communications, 2017-07, Vol.8 (1), p.102-102, Article 102

2017

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Recent advances in fragment-based QSAR and multi-dimensional QSAR methods

International Journal of Molecular Sciences, 2010-10, Vol.11 (10), p.3846-3866

2010

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Beta-Caryophyllene Is a Dietary Cannabinoid

Proceedings of the National Academy of Sciences - PNAS, 2008-07, Vol.105 (26), p.9099-9104

2008

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Molecular Fingerprint-Based Artificial Neural Networks QSAR for Ligand Biological Activity Predictions

Molecular pharmaceutics, 2012-10, Vol.9 (10), p.2912-2923

2012

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Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs

Journal of chemical information and modeling, 2014-09, Vol.54 (9), p.2483-2499

2014

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Chemogenomics Systems Pharmacology Mapping of Potential Drug Targets for Treatment of Traumatic Brain Injury

Journal of neurotrauma, 2019-02, Vol.36 (4), p.565-575

2019

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Implementation of Diverse Synthetic and Strategic Approaches to Biologically Active Sulfamides

ChemistrySelect (Weinheim), 2021-01, Vol.6 (3), p.430-469

2021

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Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses

Scientific reports, 2019-02, Vol.9 (1), p.2268, Article 2268

2019

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PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening, Molecular Dynamics Simulation, and Surface Plasmon Resonance

Molecules (Basel, Switzerland), 2019-10, Vol.24 (20), p.3784

2019

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Artificial Intelligent Deep Learning Molecular Generative Modeling of Scaffold-Focused and Cannabinoid CB2 Target-Specific Small-Molecule Sublibraries

Cells (Basel, Switzerland), 2022-03, Vol.11 (5), p.915

2022

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In Silico Prediction and Validation of CB2 Allosteric Binding Sites to Aid the Design of Allosteric Modulators

Molecules (Basel, Switzerland), 2022-01, Vol.27 (2), p.453

2022

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A computational strategy for finding novel targets and therapeutic compounds for opioid dependence

PloS one, 2018-11, Vol.13 (11), p.e0207027

2018

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Structural insight into the serotonin (5-HT) receptor family by molecular docking, molecular dynamics simulation and systems pharmacology analysis

Acta pharmacologica Sinica, 2019-09, Vol.40 (9), p.1138-1156

2019

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Integrated Multi-Class Classification and Prediction of GPCR Allosteric Modulators by Machine Learning Intelligence

Biomolecules (Basel, Switzerland), 2021-06, Vol.11 (6), p.870

2021

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Exploiting PubChem for virtual screening

Expert opinion on drug discovery, 2010-12, Vol.5 (12), p.1205-1220

Xie, Xiang-Qun Sean

2010

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Discovery of a pyrano[2,3-b]pyridine derivative YX-2102 as a cannabinoid receptor 2 agonist for alleviating lung fibrosis

Journal of translational medicine, 2022-12, Vol.20 (1), p.565-565, Article 565

2022

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Regulation of autophagic proteolysis by the N-recognin SQSTM1/p62 of the N-end rule pathway

Autophagy, 2018-02, Vol.14 (2), p.359-361

2018

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New cross-bridged cyclam derivative CB-TE1K1P, an improved bifunctional chelator for copper radionuclides

Chemical communications (Cambridge, England), 2014-01, Vol.50 (1), p.43-45

2014

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Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications

Deep Learning for Drug Design: an Artificial Intelligence Paradigm for Drug Discovery in the Big Data Era

Generative chemistry: drug discovery with deep learning generative models

Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

Cryo-EM Structure of the Human Cannabinoid Receptor CB2-Gi Signaling Complex

AlzPlatform: An Alzheimer’s Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research

Virus-CKB: an integrated bioinformatics platform and analysis resource for COVID-19 research

p62/SQSTM1/Sequestosome-1 is an N-recognin of the N-end rule pathway which modulates autophagosome biogenesis

Recent advances in fragment-based QSAR and multi-dimensional QSAR methods

Beta-Caryophyllene Is a Dietary Cannabinoid

Molecular Fingerprint-Based Artificial Neural Networks QSAR for Ligand Biological Activity Predictions

Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs

Chemogenomics Systems Pharmacology Mapping of Potential Drug Targets for Treatment of Traumatic Brain Injury

Implementation of Diverse Synthetic and Strategic Approaches to Biologically Active Sulfamides

Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses

PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening, Molecular Dynamics Simulation, and Surface Plasmon Resonance

Artificial Intelligent Deep Learning Molecular Generative Modeling of Scaffold-Focused and Cannabinoid CB2 Target-Specific Small-Molecule Sublibraries

In Silico Prediction and Validation of CB2 Allosteric Binding Sites to Aid the Design of Allosteric Modulators

A computational strategy for finding novel targets and therapeutic compounds for opioid dependence

Structural insight into the serotonin (5-HT) receptor family by molecular docking, molecular dynamics simulation and systems pharmacology analysis

Integrated Multi-Class Classification and Prediction of GPCR Allosteric Modulators by Machine Learning Intelligence

Exploiting PubChem for virtual screening

Discovery of a pyrano[2,3-b]pyridine derivative YX-2102 as a cannabinoid receptor 2 agonist for alleviating lung fibrosis

Regulation of autophagic proteolysis by the N-recognin SQSTM1/p62 of the N-end rule pathway

New cross-bridged cyclam derivative CB-TE1K1P, an improved bifunctional chelator for copper radionuclides

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