List of works - Yu Kang

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

scientific article published on 8 February 2018

A unified drug-target interaction prediction framework based on knowledge graph and recommendation system

scientific article published on 22 November 2021

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

scientific article published on 16 October 2017

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

scientific article published on 09 June 2017

Adsorption of insulin peptide on charged single-walled carbon nanotubes: significant role of ordered water molecules.

scientific article published in June 2009

Adsorption sites of hydrogen in zeolitic imidazolate frameworks.

scientific article published in August 2009

Analysis of stereoisomers of chiral drug by mass spectrometry

scientific article published on 16 February 2018

Bacteriophage Tailspikes and Bacterial O-Antigens as a Model System to Study Weak-Affinity Protein-Polysaccharide Interactions

scientific article published on 5 April 2016

Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods

scientific article published on 26 February 2020

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

scientific article

Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products

scientific article published on 07 June 2018

Chiral Detection of Entecavir Stereoisomeric Impurities by Forming a Complex with R-besivance and ZnII using Mass Spectrometry.

scientific article published on 4 January 2018

Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I1/2 Inhibitors by Stabilizing Unique DFG-Shifted Loop Conformation.

scientific article published on 3 November 2017

Conformational Diversity of O-Antigen Polysaccharides of the Gram-Negative Bacterium Shigella flexneri Serotype Y

scientific article published on 21 February 2014

Conformational Mobility of GOx Coenzyme Complex on Single-Wall Carbon Nanotubes

scientific article published on 18 December 2008

Contribution of water molecules in the spontaneous release of protein by graphene sheets.

scientific article published on 23 July 2013

DNA methyltransferases: emerging targets for the discovery of inhibitors as potent anticancer drugs

scientific article published on 05 September 2019

Diameter Selectivity of Protein Encapsulation in Carbon Nanotubes

scientific article published on 01 March 2010

Direct Differentiation of Stereoisomers of Ezetimibe/Ambrisentan/Atorvastatin and their Mechanism Study by Electrospray Ionization Quadurupole Time-of-Flight Mass Spectrometry

scientific article published on 01 December 2018

Dispersion of graphene sheets in aqueous solution by oligodeoxynucleotides

scientific article

Dynamic Mechanism of Collagen-like Peptide Encapsulated into Carbon Nanotubes

scientific article published on 27 March 2008

Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes.

scientific article published in July 2009

HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.

scientific article

Induced stepwise conformational change of human serum albumin on carbon nanotube surfaces

scientific article published on 09 July 2008

Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study

scientific article published on 05 June 2019

Interaction between tissue-type plasminogen activator and ligands grafted onto hydrogel

Molecular Dynamics Simulation on Stability of Insulin on Graphene

Molecular and mesoscale mechanism for hierarchical self-assembly of dipeptide and porphyrin light-harvesting system

scientific article published on 8 June 2016

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

scientific article published on 4 August 2014

Nickel(II)-assisted enantiomeric differentiation and quantitation of tadalafil by direct electrospray ionization mass spectrometry.

scientific article published on 4 May 2017

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

On the spontaneous encapsulation of proteins in carbon nanotubes

scientific article

Peptide encapsulation regulated by the geometry of carbon nanotubes

scientific article published on 27 November 2013

Sequence-Defined Peptidocopolymers: The Effect of Small Molecular Linkers

scientific article published on 5 November 2015

Structure binding relationship of human surfactant protein D and various lipopolysaccharide inner core structures.

scientific article

The Drug-Resistance Mechanisms of Five Platinum-Based Antitumor Agents

scientific article published on 20 March 2020

Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions

scientific article published in 2023

farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods

scientific article published on 01 May 2019

List of works by Yu Kang

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

A unified drug-target interaction prediction framework based on knowledge graph and recommendation system

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

Adsorption of insulin peptide on charged single-walled carbon nanotubes: significant role of ordered water molecules.

Adsorption sites of hydrogen in zeolitic imidazolate frameworks.

Analysis of stereoisomers of chiral drug by mass spectrometry

Bacteriophage Tailspikes and Bacterial O-Antigens as a Model System to Study Weak-Affinity Protein-Polysaccharide Interactions

Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products

Chiral Detection of Entecavir Stereoisomeric Impurities by Forming a Complex with R-besivance and ZnII using Mass Spectrometry.

Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I1/2 Inhibitors by Stabilizing Unique DFG-Shifted Loop Conformation.

Conformational Diversity of O-Antigen Polysaccharides of the Gram-Negative Bacterium Shigella flexneri Serotype Y

Conformational Mobility of GOx Coenzyme Complex on Single-Wall Carbon Nanotubes

Contribution of water molecules in the spontaneous release of protein by graphene sheets.

DNA methyltransferases: emerging targets for the discovery of inhibitors as potent anticancer drugs

Diameter Selectivity of Protein Encapsulation in Carbon Nanotubes

Direct Differentiation of Stereoisomers of Ezetimibe/Ambrisentan/Atorvastatin and their Mechanism Study by Electrospray Ionization Quadurupole Time-of-Flight Mass Spectrometry

Dispersion of graphene sheets in aqueous solution by oligodeoxynucleotides

Dynamic Mechanism of Collagen-like Peptide Encapsulated into Carbon Nanotubes

Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes.

HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.

Induced stepwise conformational change of human serum albumin on carbon nanotube surfaces

Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study

Interaction between tissue-type plasminogen activator and ligands grafted onto hydrogel

Molecular Dynamics Simulation on Stability of Insulin on Graphene

Molecular and mesoscale mechanism for hierarchical self-assembly of dipeptide and porphyrin light-harvesting system

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

Nickel(II)-assisted enantiomeric differentiation and quantitation of tadalafil by direct electrospray ionization mass spectrometry.

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

On the spontaneous encapsulation of proteins in carbon nanotubes

Peptide encapsulation regulated by the geometry of carbon nanotubes

Sequence-Defined Peptidocopolymers: The Effect of Small Molecular Linkers

Structure binding relationship of human surfactant protein D and various lipopolysaccharide inner core structures.

The Drug-Resistance Mechanisms of Five Platinum-Based Antitumor Agents

Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions

farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods