List of works - Weiwei Xue

(Z)3,4,5,4'-trans-tetramethoxystilbene, a new analogue of resveratrol, inhibits gefitinb-resistant non-small cell lung cancer via selectively elevating intracellular calcium level.

scientific article

ANPELA: analysis and performance assessment of the label-free quantification workflow for metaproteomic studies

scientific article published on 15 January 2019

Assessing the Effectiveness of Direct Data Merging Strategy in Long-Term and Large-Scale Pharmacometabonomics

scientific article published on 20 February 2019

Assessing the Performances of Protein Function Prediction Algorithms from the Perspectives of Identification Accuracy and False Discovery Rate.

scientific article published on 8 January 2018

Biomarker Discovery for Immunotherapy of Pituitary Adenomas: Enhanced Robustness and Prediction Ability by Modern Computational Tools ⬇️

journal article from 'International Journal of Molecular Sciences' published in 2019

Clinical trials, progression-speed differentiating features and swiftness rule of the innovative targets of first-in-class drugs

scientific article published on 23 January 2019

Comparison of FDA Approved Kinase Targets to Clinical Trial Ones: Insights from Their System Profiles and Drug-Target Interaction Networks.

scientific article published on 28 July 2016

Computational Advances in the Label-free Quantification of Cancer Proteomics Data

scientific article published on 01 January 2018

Computational characterization of the selective inhibition of human norepinephrine and serotonin transporters by an escitalopram scaffold

scientific article published on 01 November 2018

Computational design and modeling of nanobodies toward SARS-CoV-2 receptor binding domain

scientific article published on 13 May 2021

Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder

scientific article published on 16 February 2018

Computational study on the drug resistance mechanism against HCV NS3/4A protease inhibitors vaniprevir and MK-5172 by the combination use of molecular dynamics simulation, residue interaction network, and substrate envelope analysis

scientific article published on 28 June 2013

Computational study on the inhibitor binding mode and allosteric regulation mechanism in hepatitis C virus NS3/4A protein

scientific article

Determining the Balance Between Drug Efficacy and Safety by the Network and Biological System Profile of Its Therapeutic Target

scientific article published on 31 October 2018

Differentiating Physicochemical Properties between Addictive and Nonaddictive ADHD Drugs Revealed by Molecular Dynamics Simulation Studies.

scientific article published on 30 May 2017

Differentiating physicochemical properties between NDRIs and sNRIs clinically important for the treatment of ADHD.

scientific article published on 27 July 2017

Discovery of the Consistently Well-Performed Analysis Chain for SWATH-MS Based Pharmacoproteomic Quantification

scientific article published on 26 June 2018

Elucidating the tight-binding mechanism of two oral anticoagulants to factor Xa by using induced-fit docking and molecular dynamics simulation

scientific article published on 09 April 2019

Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations

scientific article published on 9 March 2018

Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics Study

scientific article (publication date: 27 May 2016)

Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis ⬇️

scientific article published on December 20, 2012

How Does Chirality Determine the Selective Inhibition of Histone Deacetylase 6? A Lesson from Trichostatin A Enantiomers Based on Molecular Dynamics

scientific article published on 26 February 2019

Identification of Key Long Non-Coding RNAs in the Pathology of Alzheimer's Disease and their Functions Based on Genome-Wide Associations Study, Microarray, and RNA-seq Data

scientific article published on 01 January 2019

Identification of dual active agents targeting 5-HT1A and SERT by combinatorial virtual screening methods.

scientific article published on August 2015

Identification of novel immune-relevant drug target genes for Alzheimer's Disease by combining ontology inference with network analysis.

scientific article published on 14 August 2018

Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study

scientific article published on 8 January 2016

Insights into conformational regulation of PfMATE transporter from Pyrococcus furiosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study.

scientific article published on 12 February 2016

Interaction of erucic acid with bovine serum albumin using a multi-spectroscopic method and molecular docking technique

scientific article published in April 2015

Interaction studies of aristolochic acid I with human serum albumin and the binding site of aristolochic acid I in subdomain IIA

scientific article published in October 2011

Isolation, characterization and acetylcholinesterase inhibitory activity of alkaloids from roots of Stemona sessilifolia.

scientific article published on 27 June 2013

MoDAFold: a strategy for predicting the structure of missense mutant protein based on AlphaFold2 and molecular dynamics

scientific article published in 2024

Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective

scientific article published on 6 December 2011

Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598.

scientific article published on 23 January 2014

Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitors

scientific article

Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435.

scientific article published on 22 November 2011

N-Desmethyldauricine Induces Autophagic Cell Death in Apoptosis-Defective Cells via Ca2+ Mobilization

scientific article

NOREVA: normalization and evaluation of MS-based metabolomics data

scientific article

Nucleocapsid mutations R203K/G204R increase the infectivity, fitness, and virulence of SARS-CoV-2

scientific article published on 13 November 2021

Performance Evaluation and Online Realization of Data-driven Normalization Methods Used in LC/MS based Untargeted Metabolomics Analysis

scientific article

Prediction of GluN2B-CT/DAPK1 Interaction by Protein⁻Peptide Docking and Molecular Dynamics Simulation

Prediction of the binding mode and resistance profile for a dual-target pyrrolyl diketo acid scaffold against HIV-1 integrase and reverse-transcriptase-associated ribonuclease H

scientific article published in 2018

Recent Advances and Challenges of the Drugs Acting on Monoamine Transporters

article

Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder

scientific article published on 23 October 2017

Spectroscopic and molecular modeling evidence of clozapine binding to human serum albumin at subdomain IIA

scientific article published in September 2011

Steroidal alkaloids from Holarrhena antidysenterica as acetylcholinesterase inhibitors and the investigation for structure–activity relationships

scientific article published in June 2012

The Human Kinome Targeted by FDA Approved Multi-Target Drugs and Combination Products: A Comparative Study from the Drug-Target Interaction Network Perspective

scientific article

The binding mode of vilazodone in the human serotonin transporter elucidated by ligand docking and molecular dynamics simulations

scientific article published on 19 February 2020

Transition State-Based Sialyltransferase Inhibitors: Mimicking Oxocarbenium Ion by Simple Amide.

scientific article published on 6 February 2017

Understanding the drug resistance mechanism of hepatitis C virus NS3/4A to ITMN-191 due to R155K, A156V, D168A/E mutations: a computational study

scientific article

Understanding the drug resistance mechanism of hepatitis C virus NS5B to PF-00868554 due to mutations of the 423 site: a computational study.

scientific article

Understanding the effect of drug-resistant mutations of HIV-1 intasome on raltegravir action through molecular modeling study.

scientific article

Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis

scientific article published on October 2012

What Contributes to Serotonin-Norepinephrine Reuptake Inhibitors' Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation.

scientific article

What Makes Species Productive of Anti-Cancer Drugs? Clues from Drugs' Species Origin, Druglikeness, Target and Pathway

scientific article published on 01 January 2019

List of works by Weiwei Xue

(Z)3,4,5,4'-trans-tetramethoxystilbene, a new analogue of resveratrol, inhibits gefitinb-resistant non-small cell lung cancer via selectively elevating intracellular calcium level.

ANPELA: analysis and performance assessment of the label-free quantification workflow for metaproteomic studies

Assessing the Effectiveness of Direct Data Merging Strategy in Long-Term and Large-Scale Pharmacometabonomics

Assessing the Performances of Protein Function Prediction Algorithms from the Perspectives of Identification Accuracy and False Discovery Rate.

Biomarker Discovery for Immunotherapy of Pituitary Adenomas: Enhanced Robustness and Prediction Ability by Modern Computational Tools ⬇️

Clinical trials, progression-speed differentiating features and swiftness rule of the innovative targets of first-in-class drugs

Comparison of FDA Approved Kinase Targets to Clinical Trial Ones: Insights from Their System Profiles and Drug-Target Interaction Networks.

Computational Advances in the Label-free Quantification of Cancer Proteomics Data

Computational characterization of the selective inhibition of human norepinephrine and serotonin transporters by an escitalopram scaffold

Computational design and modeling of nanobodies toward SARS-CoV-2 receptor binding domain

Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder

Computational study on the drug resistance mechanism against HCV NS3/4A protease inhibitors vaniprevir and MK-5172 by the combination use of molecular dynamics simulation, residue interaction network, and substrate envelope analysis

Computational study on the inhibitor binding mode and allosteric regulation mechanism in hepatitis C virus NS3/4A protein

Determining the Balance Between Drug Efficacy and Safety by the Network and Biological System Profile of Its Therapeutic Target

Differentiating Physicochemical Properties between Addictive and Nonaddictive ADHD Drugs Revealed by Molecular Dynamics Simulation Studies.

Differentiating physicochemical properties between NDRIs and sNRIs clinically important for the treatment of ADHD.

Discovery of the Consistently Well-Performed Analysis Chain for SWATH-MS Based Pharmacoproteomic Quantification

Elucidating the tight-binding mechanism of two oral anticoagulants to factor Xa by using induced-fit docking and molecular dynamics simulation

Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations

Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics Study

Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis ⬇️

How Does Chirality Determine the Selective Inhibition of Histone Deacetylase 6? A Lesson from Trichostatin A Enantiomers Based on Molecular Dynamics

Identification of Key Long Non-Coding RNAs in the Pathology of Alzheimer's Disease and their Functions Based on Genome-Wide Associations Study, Microarray, and RNA-seq Data

Identification of dual active agents targeting 5-HT1A and SERT by combinatorial virtual screening methods.

Identification of novel immune-relevant drug target genes for Alzheimer's Disease by combining ontology inference with network analysis.

Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study

Insights into conformational regulation of PfMATE transporter from Pyrococcus furiosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study.

Interaction of erucic acid with bovine serum albumin using a multi-spectroscopic method and molecular docking technique

Interaction studies of aristolochic acid I with human serum albumin and the binding site of aristolochic acid I in subdomain IIA

Isolation, characterization and acetylcholinesterase inhibitory activity of alkaloids from roots of Stemona sessilifolia.

MoDAFold: a strategy for predicting the structure of missense mutant protein based on AlphaFold2 and molecular dynamics

Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective

Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598.

Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitors

Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435.

N-Desmethyldauricine Induces Autophagic Cell Death in Apoptosis-Defective Cells via Ca2+ Mobilization

NOREVA: normalization and evaluation of MS-based metabolomics data

Nucleocapsid mutations R203K/G204R increase the infectivity, fitness, and virulence of SARS-CoV-2

Performance Evaluation and Online Realization of Data-driven Normalization Methods Used in LC/MS based Untargeted Metabolomics Analysis

Prediction of GluN2B-CT/DAPK1 Interaction by Protein⁻Peptide Docking and Molecular Dynamics Simulation

Prediction of the binding mode and resistance profile for a dual-target pyrrolyl diketo acid scaffold against HIV-1 integrase and reverse-transcriptase-associated ribonuclease H

Recent Advances and Challenges of the Drugs Acting on Monoamine Transporters

Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder

Spectroscopic and molecular modeling evidence of clozapine binding to human serum albumin at subdomain IIA

Steroidal alkaloids from Holarrhena antidysenterica as acetylcholinesterase inhibitors and the investigation for structure–activity relationships

The Human Kinome Targeted by FDA Approved Multi-Target Drugs and Combination Products: A Comparative Study from the Drug-Target Interaction Network Perspective

The binding mode of vilazodone in the human serotonin transporter elucidated by ligand docking and molecular dynamics simulations

Transition State-Based Sialyltransferase Inhibitors: Mimicking Oxocarbenium Ion by Simple Amide.

Understanding the drug resistance mechanism of hepatitis C virus NS3/4A to ITMN-191 due to R155K, A156V, D168A/E mutations: a computational study

Understanding the drug resistance mechanism of hepatitis C virus NS5B to PF-00868554 due to mutations of the 423 site: a computational study.

Understanding the effect of drug-resistant mutations of HIV-1 intasome on raltegravir action through molecular modeling study.

Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis

What Contributes to Serotonin-Norepinephrine Reuptake Inhibitors' Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation.

What Makes Species Productive of Anti-Cancer Drugs? Clues from Drugs' Species Origin, Druglikeness, Target and Pathway