Multiple machine learning based descriptive and predictive workflow for the identification of potential PTP1B inhibitors.

No abstract is available for this paper.

• Publication year

  2017

• Venue

  Journal of Molecular Graphics and Modelling

• Publication date

  Unknown publication date

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1016/j.jmgm.2016.10.020PMID 28006676
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Protein-tyrosine phosphatase 1B substrates and metabolic regulation.

  2015cited by this paper
• Discovery of biaryl-4-carbonitriles as antihyperglycemic agents that may act through AMPK-p38 MAPK pathway.

  2014cited by this paper
• Synthesis and evaluation of several oleanolic acid glycoconjugates as protein tyrosine phosphatase 1B inhibitors.

  2014cited by this paper
• Ingol-type diterpenes from Euphorbia antiquorum with mouse 11β-hydroxysteroid dehydrogenase type 1 inhibition activity.

  2014cited by this paper
• Synthesis and biological evaluation of novel bis-aromatic amides as novel PTP1B inhibitors.

  2014cited by this paper
• Highly conjugated norditerpenoid and pyrroloquinoline alkaloids with potent PTP1B inhibitory activity from Nigella glandulifera.

  2014cited by this paper
• Identification of novel PTP1B inhibitors by pharmacophore based virtual screening, scaffold hopping and docking.

  2014cited by this paper
• Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells.

  2014cited by this paper
• Novel Bayesian classification models for predicting compounds blocking hERG potassium channels

  2014cited by this paper
• Predicting mTOR Inhibitors with a Classifier Using Recursive Partitioning and Naïve Bayesian Approaches

  2014cited by this paper
• The Discovery of a Novel and Selective Inhibitor of PTP1B Over TCPTP: 3D QSAR Pharmacophore Modeling, Virtual Screening, Synthesis, and Biological Evaluation

  2014cited by this paper
• Discovery of novel PTP1B inhibitors via pharmacophore-oriented scaffold hopping from Ertiprotafib.

  2013cited by this paper
• Pharmacophore modeling and 3D QSAR analysis of isothiazolidinedione derivatives as PTP1B inhibitors

  2012cited by this paper
• Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

  2012cited by this paper
• PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

  2011cited by this paper
• Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks.

  2011cited by this paper
• LIBSVM: A library for support vector machines

  2011cited by this paper
• ChEMBL: a large-scale bioactivity database for drug discovery

  2011cited by this paper
• Synergistic application of target structure-based alignment and 3D-QSAR study of protein tyrosine phosphatase 1B (PTP1B) inhibitors

  2011cited by this paper
• ADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques.

  2011cited by this paper
• Studies on two types of PTP1B inhibitors for the treatment of type 2 diabetes: Hologram QSAR for OBA and BBB analogues.

  2010cited by this paper
• Self-organizing molecular field analysis of 2,4-thiazolidinediones: A 3D-QSAR model for the development of human PTP1B inhibitors.

  2010cited by this paper
• Drawing the PDB: Protein-Ligand Complexes in Two Dimensions.

  2010cited by this paper
• SVM Model for Virtual Screening of Lck Inhibitors

  2009cited by this paper
• Virtual Screening of Abl Inhibitors from Large Compound Libraries by Support Vector Machines

  2009cited by this paper
• AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

  2009cited by this paper
• QSAR Study on a Series of Protein Tyrosine Phosphatase 1B Inhibitors

  2008cited by this paper
• A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor.

  2008cited by this paper
• Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds

  2008cited by this paper
• Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics

  2008cited by this paper
• BMC Bioinformatics BioMed Central Methodology article

  2007cited by this paper
• In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors.

  2007cited by this paper
• Bias in random forest variable importance measures: Illustrations, sources and a solution

  2007cited by this paper
• CoMFA based de novo design of pyridazine analogs as PTP1B inhibitors.

  2007cited by this paper
• Human protein tyrosine phosphatase 1B inhibitors: QSAR by genetic function approximation

  2007cited by this paper
• Virtual Screening of Chinese Herbs with Random Forest

  2007cited by this paper
• 3‐D‐QSAR Analysis of 2‐(Oxalylamino) benzoic acid Class of Protein Tyrosine Phosphatase 1B Inhibitors by CoMFA and Cerius2.GA

  2007cited by this paper
• Virtual ligand screening: strategies, perspectives and limitations

  2006cited by this paper
• BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities

  2006cited by this paper
• Neuronal PTP1B regulates body weight, adiposity and leptin action

  2006cited by this paper
• Structural Basis for Inhibition of Protein-tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics*

  2006cited by this paper
• Structural basis for inhibition of protein-tyrosine phosphatase 1B by isothiazolidinone heterocyclic phosphonate mimetics.

  2006cited by this paper
• Molecular docking and 3D-QSAR on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1B inhibitors.

  2005cited by this paper
• Structure-based design of protein tyrosine phosphatase-1B inhibitors.

  2005cited by this paper
• Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors.

  2005cited by this paper
• Building predictive models for protein tyrosine phosphatase 1B inhibitors based on discriminating structural features by reassembling medicinal chemistry building blocks.

  2004cited by this paper
• UCSF Chimera—A visualization system for exploratory research and analysis

  2004cited by this paper
• Classification of kinase inhibitors using a Bayesian model.

  2004cited by this paper
• Protein tyrosine phosphatases in the human genome.

  2004cited by this paper
• ReviewProtein Tyrosine Phosphatases in the Human

  2004cited by this paper
• Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors

  2003cited by this paper
• Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling

  2003cited by this paper
• A single nucleotide polymorphism in protein tyrosine phosphatase PTP-1B is associated with protection from diabetes or impaired glucose tolerance in Oji-Cree.

  2002cited by this paper
• A P387L variant in protein tyrosine phosphatase-1B (PTP-1B) is associated with type 2 diabetes and impaired serine phosphorylation of PTP-1B in vitro.

  2002cited by this paper
• Attenuation of leptin action and regulation of obesity by protein tyrosine phosphatase 1B.

  2002cited by this paper
• PTP1B antisense oligonucleotide lowers PTP1B protein, normalizes blood glucose, and improves insulin sensitivity in diabetic mice

  2002cited by this paper
• Steric hindrance as a basis for structure-based design of selective inhibitors of protein-tyrosine phosphatases.

  2001cited by this paper
• Random Forests

  2001cited by this paper
• Insulin signalling and the regulation of glucose and lipid metabolism

  2001cited by this paper
• Novel benzofuran and benzothiophene biphenyls as inhibitors of protein tyrosine phosphatase 1B with antihyperglycemic properties.

  2000cited by this paper
• Overexpression of Protein-tyrosine Phosphatase-1B in Adipocytes Inhibits Insulin-stimulated Phosphoinositide 3-Kinase Activity without Altering Glucose Transport or Akt/Protein Kinase B Activation*

  2000cited by this paper
• The Nature of Statistical Learning Theory

  2000cited by this paper
• Increased Energy Expenditure, Decreased Adiposity, and Tissue-Specific Insulin Sensitivity in Protein-Tyrosine Phosphatase 1B-Deficient Mice

  2000cited by this paper
• Increased insulin sensitivity and obesity resistance in mice lacking the protein tyrosine phosphatase-1B gene.

  1999cited by this paper
• Disruption of IRS-2 causes type 2 diabetes in mice

  1998cited by this paper
• A training algorithm for optimal margin classifiers

  1992cited by this paper

• Machine learning-based QSAR and molecular modeling identify promising PTP1B modulators from Ocimum gratissimum for type 2 diabetes therapy.

  2025cites this paper
• Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1

  2024cites this paper
• Role of artificial intelligence in revolutionizing drug discovery

  2024cites this paper
• Machine learning-based predictive modeling, virtual screening and biological evaluation studies for identification of potential inhibitors of MMP-13

  2022cites this paper
• Application of machine learning methods for the development of antidiabetic drugs.

  2021cites this paper
• Identification of a Chlorogenic Ester as a Monoamine Oxidase (MAO-B) Inhibitor by Integrating "Traditional and Machine Learning" Virtual Screening and In Vitro as well as In Vivo Validation: A Lead against Neurodegenerative Disorders?

  2021cites this paper
• Evaluating safety and toxicity

  2021cites this paper
• Hit discovery

  2021cites this paper
• The Roles of the NLRP3 Inflammasome in Neurodegenerative and Metabolic Diseases and in Relevant Advanced Therapeutic Interventions

  2020cites this paper
• Prediction of Compound Bioactivities Using Heat-Diffusion Equation

  2020cites this paper
• QSAR modeling of PTP1B inhibitor by using Genetic algorithm-Neural network methods

  2019cites this paper
• Identification of potential histone deacetylase1 (HDAC1) inhibitors using multistep virtual screening approach including SVM model, pharmacophore modeling, molecular docking and biological evaluation

  2019cites this paper
• Multiple Machine Learning Based‐Chemoinformatics Models for Identification of Histone Acetyl Transferase Inhibitors

  2018cites this paper
• Combined Ligand‐ and Receptor‐Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors

  2018cites this paper
• Machine Learning-based Virtual Screening and Its Applications to Alzheimer’s Drug Discovery: A Review

  2018influential citation
• Virtual Screening for COX-2 Inhibitors with Random Forest Algorithm and Feature Selection

  2017cites this paper