List of works - Mingyue Zheng

(+)-Rutamarin as a Dual Inducer of Both GLUT4 Translocation and Expression Efficiently Ameliorates Glucose Homeostasis in Insulin-Resistant Mice

scientific article

A Genetic Algorithm Based Support Vector Machine Model for Blood-Brain Barrier Penetration Prediction

scientific article

A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1.

scientific article published on 2 March 2013

A triad of lys12, lys41, arg78 spatial domain, a novel identified heparin binding site on tat protein, facilitates tat-driven cell adhesion

scientific article

AST1306, a novel irreversible inhibitor of the epidermal growth factor receptor 1 and 2, exhibits antitumor activity both in vitro and in vivo

scientific article

Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: A Combined Computational and Experimental Study.

scientific article published on 6 March 2017

An effective docking strategy for virtual screening based on multi-objective optimization algorithm

scientific article

An integrated drug-likeness study for bicyclic privileged structures: from physicochemical properties to in vitro ADME properties.

scientific article

An investigation of the catalytic activity of CYP2A13*4 with coumarin and polymorphisms of CYP2A13 in a Chinese Han population.

scientific article published on 7 February 2012

Analysis and prediction of drug-drug interaction by minimum redundancy maximum relevance and incremental feature selection.

scientific article published on 11 January 2016

Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway

scientific article

Artificial intelligence in drug design

scientific article published on 18 July 2018

Aspirin Inhibits Cancer Metastasis and Angiogenesis via Targeting Heparanase.

scientific article published on 14 July 2017

Astemizole arrests the proliferation of cancer cells by disrupting the EZH2-EED interaction of polycomb repressive complex 2.

scientific article

Author Correction: Engineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy

correction of a scholarly article

Catalytic mechanism investigation of lysine-specific demethylase 1 (LSD1): a computational study

scientific article

Catalytic mechanism of histone acetyltransferase p300: from the proton transfer to acetylation reaction

scientific article

Characterization of acetyl-CoA and propionyl-CoA carboxylases encoded by Leptospira interrogans serovar Lai: an initial biochemical study for leptospiral gluconeogenesis via anaplerotic CO(2) assimilation

scientific article

Characterizing the binding of annexin V to a lipid bilayer using molecular dynamics simulations

scientific article published on 17 October 2013

Cholesterol-β1 AR interaction versus cholesterol-β2 AR interaction

scientific article published on 22 November 2013

Combinatorial Pharmacophore Modeling of Multidrug and Toxin Extrusion Transporter 1 Inhibitors: a Theoretical Perspective for Understanding Multiple Inhibitory Mechanisms

scientific article

Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors.

scientific article published on 11 June 2015

Combinatorial pharmacophore modeling of organic cation transporter 2 (OCT2) inhibitors: insights into multiple inhibitory mechanisms.

scientific article

Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies

scientific article published on 11 January 2018

Computational methods for drug design and discovery: focus on China

scientific article published on 11 September 2013

Computational models for predicting interactions with membrane transporters.

scientific article published on January 2013

Computational screening for active compounds targeting protein sequences: methodology and experimental validation

scientific article

Conformation and dynamics of the C-terminal region in human phosphoglycerate mutase 1.

scientific article published on 27 July 2017

Correction to Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway

scientific article published on 15 December 2014

Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation

scientific article published on 15 August 2019

Deep Neural Network Classifier for Virtual Screening Inhibitors of (S)-Adenosyl-L-Methionine (SAM)-Dependent Methyltransferase Family

scientific article published on 10 May 2019

Design, Synthesis, and Pharmacological Evaluation of Novel Multisubstituted Pyridin-3-amine Derivatives as Multitargeted Protein Kinase Inhibitors for the Treatment of Non-Small Cell Lung Cancer.

scientific article

Design, synthesis and biological evaluation of isoquinoline-based derivatives as novel histone deacetylase inhibitors

scientific article published on 04 July 2015

Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5

scientific article

Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma

article

Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination

scientific article published on 23 April 2009

Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design

scientific article published on 09 August 2019

Discovery and Optimization of Novel, Selective Histone Methyltransferase SET7 Inhibitors by Pharmacophore- and Docking-Based Virtual Screening.

scientific article published on 21 September 2015

Discovery and characterization of natural products as novel indoleamine 2,3-dioxygenase 1 inhibitors through high-throughput screening

scientific article published on 13 June 2019

Discovery and optimization of selective inhibitors of protein arginine methyltransferase 5 by docking-based virtual screening.

scientific article published on 11 April 2017

Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors

scientific article published on 28 January 2020

Discovery of Novel Disruptor of Silencing Telomeric 1-Like (DOT1L) Inhibitors using a Target-Specific Scoring Function for the (S)-Adenosyl-l-methionine (SAM)-Dependent Methyltransferase Family

scientific article published on 6 February 2017

Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia Interface Using Pharmacophore- and Docking-Based Virtual Screening.

scientific article published on 11 August 2016

Discovery of Novel Inhibitors of Indoleamine 2,3-Dioxygenase 1 Through Structure-Based Virtual Screening.

scientific article published on 29 March 2018

Discovery of a new series of imidazo[1,2-a]pyridine compounds as selective c-Met inhibitors. ⬇️

scientific article published on 4 April 2016

Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking

scientific article published on 23 September 2012

Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues.

scientific article published on 31 October 2017

Discovery of novel BRD4 inhibitors by high-throughput screening, crystallography, and cell-based assays.

scientific article

Discovery of novel glyceraldehyde-3-phosphate dehydrogenase inhibitor via docking-based virtual screening

scientific article published on 25 January 2020

Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay

scientific article published on 17 March 2017

Diversity-oriented synthesis and its application in drug discovery

scientific article published on April 2015

DrugSpaceX: a large screenable and synthetically tractable database extending drug space

scientific article published on 26 October 2020

Dynamic mechanism of fatty acid transport across cellular membranes through FadL: molecular dynamics simulations.

scientific article published on 24 September 2008

Dynamic monitoring of β-cell injury with impedance and rescue by glucagon-like peptide-1.

scientific article published on 24 January 2012

Effect of pH on ethanol-type acidogenic fermentation of fruit and vegetable waste.

scientific article published in October 2016

Enantioselective drug-protein interaction between mexiletine and plasma protein

scientific article published on 08 March 2012

Engineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy

scientific article published in 2022

Essential structural profile of a dual functional inhibitor against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX): molecular docking and 3D-QSAR analyses on DHDMBF analogues

scientific article published on 2 February 2006

Estimation of acute oral toxicity in rat using local lazy learning

scientific article

Estimation of carcinogenicity using molecular fragments tree

scientific article published on 9 August 2012

Estimation of elimination half-lives of organic chemicals in humans using gradient boosting machine.

scientific article published on 20 May 2016

Fibronectin regulates the self-renewal of rabbit limbal epithelial stem cells by stimulating the Wnt11/Fzd7/ROCK non-canonical Wnt pathway

scientific article published on 28 May 2019

Fragment-based prediction of skin sensitization using recursive partitioning.

scientific article

Hydrolytic Metabolism of Cyanopyrrolidine DPP-4 Inhibitors Mediated by Dipeptidyl Peptidases

scientific article published on 10 December 2018

Identification and synthesis of N'-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase.

scientific article

Identification of Drug-Drug Interactions Using Chemical Interactions

Identification of compound-protein interactions through the analysis of gene ontology, KEGG enrichment for proteins and molecular fragments of compounds.

scientific article

Identification of new candidate drugs for lung cancer using chemical-chemical interactions, chemical-protein interactions and a K-means clustering algorithm

scientific article published on 5 February 2016

Identification of novel candidate drivers connecting different dysfunctional levels for lung adenocarcinoma using protein-protein interactions and a shortest path approach

scientific article published on 14 July 2016

Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening

scientific article

Identification of pentacyclic triterpenes derivatives as potent inhibitors against glycogen phosphorylase based on 3D-QSAR studies

scientific article published on 27 February 2011

Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening

scientific article

Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods

scientific article published on 22 August 2019

In Silico Prediction of Chemical Toxicity Profile Using Local Lazy Learning.

scientific article published on 17 February 2017

In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion

scientific article

In silico ADME/T modelling for rational drug design.

scientific article published on 02 September 2015

In silico prediction of cytochrome P450-mediated site of metabolism (SOM).

scientific article published on March 2013

In silico site of metabolism prediction for human UGT-catalyzed reactions.

scientific article published on 22 November 2013

Integrated Analysis of Multiscale Large-Scale Biological Data for Investigating Human Disease 2016

scientific article

Integrated analysis of multiscale large-scale biological data for investigating human disease.

scientific article published on 20 April 2015

KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules

scientific article published on 01 December 2019

Knowledge-based scoring functions in drug design. 1. Developing a target-specific method for kinase-ligand interactions

scientific article published in August 2010

Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched?

scientific article published on 30 December 2010

Knowledge-based scoring functions in drug design: 3. A two-dimensional knowledge-based hydrogen-bonding potential for the prediction of protein-ligand interactions

scientific article published on 28 October 2011

Lactic acid production from acidogenic fermentation of fruit and vegetable wastes

scientific article

Machine Learning-Based Modeling of Drug Toxicity

scientific article published in January 2018

Machine-Learning-Assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-Containing Protein 4.

scientific article

Mechanism of the All-α to All-β Conformational Transition of RfaH-CTD: Molecular Dynamics Simulation and Markov State Model

scientific article

Metabolomics Analysis of L-Arginine Induced Gastrointestinal Motility Disorder in Rats Using UPLC-MS After Magnolol Treatment

scientific article published on 01 March 2019

Metadynamics simulation study on the conformational transformation of HhaI methyltransferase: an induced-fit base-flipping hypothesis

scientific article

Molecular basis of NDM-1, a new antibiotic resistance determinant

scientific article

Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine

scientific article published on 12 July 2006

Non-covalent interactions with aromatic rings: current understanding and implications for rational drug design.

scientific article published on January 2013

Novel Bayesian classification models for predicting compounds blocking hERG potassium channels

scientific article

Pharmacologic characterization of SHR8443, a novel dual inhibitor of phosphatidylinositol 3-kinase and mammalian target of rapamycin.

scientific article published on 14 November 2017

Preclinical characterization of anlotinib, a highly potent and selective vascular endothelial growth factor receptor-2 inhibitor.

scientific article published on 15 February 2018

Predicting Hepatotoxicity of Drug Metabolites via an Ensemble Approach Based on Support Cector Machine.

scientific article published on 20 November 2017

Predicting drugs side effects based on chemical-chemical interactions and protein-chemical interactions

scientific article published on 04 September 2013

Prediction of cancer drugs by chemical-chemical interactions

scientific article (publication date: 2014)

Prediction of drug indications based on chemical interactions and chemical similarities

scientific article

Prediction of effective drug combinations by chemical interaction, protein interaction and target enrichment of KEGG pathways

scientific article published on 05 September 2013

Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

scientific article published on 27 August 2019

RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules.

scientific article published on 18 July 2017

Rapid and selective access to three distinct sets of indole-based heterocycles from a single set of Ugi-adducts under microwave heating.

scientific article

Rapid generation of privileged substructure-based compound libraries with structural diversity and drug-likeness.

scientific article

Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors

scientific article published on 16 November 2018

Recent Advances in Neuraminidase Inhibitor Development as Anti‐influenza Drugs ⬇️

scientific article published on July 16, 2012

Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model

scientific article published on 31 March 2020

SNX10 (sorting nexin 10) inhibits colorectal cancer initiation and progression by controlling autophagic degradation of SRC

scientific article published on 04 July 2019

SOMEViz: a web service for site of metabolism estimating and visualizing

scientific article published on 01 September 2012

Site of metabolism prediction for six biotransformations mediated by cytochromes P450.

scientific article

Structure-Based Design and Synthesis of C-1- and C-4-Modified Analogs of Zanamivir as Neuraminidase Inhibitors ⬇️

scientific article published on January 30, 2013

Syntheses of triazole-modified zanamivir analogues via click chemistry and anti-AIV activities.

scientific article published on 28 July 2006

Synthesis and antitumor evaluation of a novel series of triaminotriazine derivatives.

scientific article published on 19 November 2006

TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds

scientific article published on 16 February 2015

The Use of Chemical-Chemical Interaction and Chemical Structure to Identify New Candidate Chemicals Related to Lung Cancer

scientific article

The planarian Vinculin is required for the regeneration of GABAergic neurons in Dugesia japonica

scientific article published on 29 July 2019

Toward understanding the molecular basis for chemical allosteric modulator design.

scientific article

Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analogues

scientific article published on 01 May 2006

Unbinding pathways of GW4064 from human farnesoid X receptor as revealed by molecular dynamics simulations.

scientific article published on 5 November 2012

Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow.

scientific article

Virtual screening and biological evaluation of novel small molecular inhibitors against protein arginine methyltransferase 1 (PRMT1).

scientific article

Water PMF for predicting the properties of water molecules in protein binding site.

scientific article

Wedelolactone metabolism in rats through regioselective glucuronidation catalyzed by uridine diphosphate-glucuronosyltransferases 1As (UGT1As).

scientific article published on 10 February 2016

[Conjugated linoleic acid improves glucose and lipid metabolism in diabetic mice]

scientific article published on 01 June 2019

[Progress in the ligands and their complex structures of farnesoid X receptor]

scientific article published on 01 June 2012

List of works by Mingyue Zheng

(+)-Rutamarin as a Dual Inducer of Both GLUT4 Translocation and Expression Efficiently Ameliorates Glucose Homeostasis in Insulin-Resistant Mice

A Genetic Algorithm Based Support Vector Machine Model for Blood-Brain Barrier Penetration Prediction

A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1.

A triad of lys12, lys41, arg78 spatial domain, a novel identified heparin binding site on tat protein, facilitates tat-driven cell adhesion

AST1306, a novel irreversible inhibitor of the epidermal growth factor receptor 1 and 2, exhibits antitumor activity both in vitro and in vivo

Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: A Combined Computational and Experimental Study.

An effective docking strategy for virtual screening based on multi-objective optimization algorithm

An integrated drug-likeness study for bicyclic privileged structures: from physicochemical properties to in vitro ADME properties.

An investigation of the catalytic activity of CYP2A13*4 with coumarin and polymorphisms of CYP2A13 in a Chinese Han population.

Analysis and prediction of drug-drug interaction by minimum redundancy maximum relevance and incremental feature selection.

Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway

Artificial intelligence in drug design

Aspirin Inhibits Cancer Metastasis and Angiogenesis via Targeting Heparanase.

Astemizole arrests the proliferation of cancer cells by disrupting the EZH2-EED interaction of polycomb repressive complex 2.

Author Correction: Engineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy

Catalytic mechanism investigation of lysine-specific demethylase 1 (LSD1): a computational study

Catalytic mechanism of histone acetyltransferase p300: from the proton transfer to acetylation reaction

Characterization of acetyl-CoA and propionyl-CoA carboxylases encoded by Leptospira interrogans serovar Lai: an initial biochemical study for leptospiral gluconeogenesis via anaplerotic CO(2) assimilation

Characterizing the binding of annexin V to a lipid bilayer using molecular dynamics simulations

Cholesterol-β1 AR interaction versus cholesterol-β2 AR interaction

Combinatorial Pharmacophore Modeling of Multidrug and Toxin Extrusion Transporter 1 Inhibitors: a Theoretical Perspective for Understanding Multiple Inhibitory Mechanisms

Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors.

Combinatorial pharmacophore modeling of organic cation transporter 2 (OCT2) inhibitors: insights into multiple inhibitory mechanisms.

Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies

Computational methods for drug design and discovery: focus on China

Computational models for predicting interactions with membrane transporters.

Computational screening for active compounds targeting protein sequences: methodology and experimental validation

Conformation and dynamics of the C-terminal region in human phosphoglycerate mutase 1.

Correction to Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway

Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation

Deep Neural Network Classifier for Virtual Screening Inhibitors of (S)-Adenosyl-L-Methionine (SAM)-Dependent Methyltransferase Family

Design, Synthesis, and Pharmacological Evaluation of Novel Multisubstituted Pyridin-3-amine Derivatives as Multitargeted Protein Kinase Inhibitors for the Treatment of Non-Small Cell Lung Cancer.

Design, synthesis and biological evaluation of isoquinoline-based derivatives as novel histone deacetylase inhibitors

Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5

Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma

Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination

Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design

Discovery and Optimization of Novel, Selective Histone Methyltransferase SET7 Inhibitors by Pharmacophore- and Docking-Based Virtual Screening.

Discovery and characterization of natural products as novel indoleamine 2,3-dioxygenase 1 inhibitors through high-throughput screening

Discovery and optimization of selective inhibitors of protein arginine methyltransferase 5 by docking-based virtual screening.

Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors

Discovery of Novel Disruptor of Silencing Telomeric 1-Like (DOT1L) Inhibitors using a Target-Specific Scoring Function for the (S)-Adenosyl-l-methionine (SAM)-Dependent Methyltransferase Family

Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia Interface Using Pharmacophore- and Docking-Based Virtual Screening.

Discovery of Novel Inhibitors of Indoleamine 2,3-Dioxygenase 1 Through Structure-Based Virtual Screening.

Discovery of a new series of imidazo[1,2-a]pyridine compounds as selective c-Met inhibitors. ⬇️

Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking

Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues.

Discovery of novel BRD4 inhibitors by high-throughput screening, crystallography, and cell-based assays.

Discovery of novel glyceraldehyde-3-phosphate dehydrogenase inhibitor via docking-based virtual screening

Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay

Diversity-oriented synthesis and its application in drug discovery

DrugSpaceX: a large screenable and synthetically tractable database extending drug space

Dynamic mechanism of fatty acid transport across cellular membranes through FadL: molecular dynamics simulations.

Dynamic monitoring of β-cell injury with impedance and rescue by glucagon-like peptide-1.

Effect of pH on ethanol-type acidogenic fermentation of fruit and vegetable waste.

Enantioselective drug-protein interaction between mexiletine and plasma protein

Engineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy

Essential structural profile of a dual functional inhibitor against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX): molecular docking and 3D-QSAR analyses on DHDMBF analogues

Estimation of acute oral toxicity in rat using local lazy learning

Estimation of carcinogenicity using molecular fragments tree

Estimation of elimination half-lives of organic chemicals in humans using gradient boosting machine.

Fibronectin regulates the self-renewal of rabbit limbal epithelial stem cells by stimulating the Wnt11/Fzd7/ROCK non-canonical Wnt pathway

Fragment-based prediction of skin sensitization using recursive partitioning.

Hydrolytic Metabolism of Cyanopyrrolidine DPP-4 Inhibitors Mediated by Dipeptidyl Peptidases

Identification and synthesis of N'-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase.

Identification of Drug-Drug Interactions Using Chemical Interactions

Identification of compound-protein interactions through the analysis of gene ontology, KEGG enrichment for proteins and molecular fragments of compounds.

Identification of new candidate drugs for lung cancer using chemical-chemical interactions, chemical-protein interactions and a K-means clustering algorithm

Identification of novel candidate drivers connecting different dysfunctional levels for lung adenocarcinoma using protein-protein interactions and a shortest path approach

Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening

Identification of pentacyclic triterpenes derivatives as potent inhibitors against glycogen phosphorylase based on 3D-QSAR studies

Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening

Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods

In Silico Prediction of Chemical Toxicity Profile Using Local Lazy Learning.

In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion

In silico ADME/T modelling for rational drug design.

In silico prediction of cytochrome P450-mediated site of metabolism (SOM).

In silico site of metabolism prediction for human UGT-catalyzed reactions.

Integrated Analysis of Multiscale Large-Scale Biological Data for Investigating Human Disease 2016