List of works - Stephen Jones Barigye

2D-Discrete Fourier Transform: Generalization of the MIA-QSAR strategy in molecular modeling

scholarly article by Stephen J. Barigye & Matheus P. Freitas published April 2015 in Chemometrics and Intelligent Laboratory Systems

A Simple Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Classification Trees

scientific article

Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones.

scientific article

Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems

scientific article published on 22 October 2019

Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules

scientific article published on 18 December 2017

Aug-MIA-SPR/PLS-DA classification of carbonyl herbicides according to levels of soil sorption

scholarly article by Mirlaine R. Freitas et al published April 2016 in Geoderma

Coloured chemical image-based models for the prediction of soil sorption of herbicides

article

Computational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach

scientific article published on 16 March 2015

Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds

scientific article

Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases

scientific article published on 12 May 2014

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity

scientific article published on 3 January 2018

Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications

scientific article published on 16 October 2012

Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

scientific article (publication date: 2016)

Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants

scientific article

Extended GT-STAF information indices based on Markov approximation models

Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.

scientific article

IMMAN: free software for information theory-based chemometric analysis

scientific article published on 26 January 2015

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

article

Is molecular alignment an indispensable requirement in the MIA-QSAR method?

scientific article

MIA-plot: a graphical tool for viewing descriptor contributions in MIA-QSAR

scholarly article in RSC Advances, vol. 6 no. 55, 2016

Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis.

scientific article published in September 2017

Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors

scientific article

Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.

scientific article published on 28 November 2014

N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis

scientific article

Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes.

scientific article published on 3 April 2015

Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications

article

Overlap and diversity in antimicrobial peptide databases: compiling a non-redundant set of sequences.

scientific article published on 29 March 2015

PeptiDesCalculator : Software for Computation of Peptide Descriptors. Definition, Implementation and Case Studies for 9 Bioactivity Endpoints

scientific article published on 03 September 2020

Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

scientific article

Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD Principles.

scientific article

Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors.

scientific article published on 13 October 2017

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

scientific article published on 7 June 2017

QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps

scientific article

QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents.

scientific article

Quantitative modeling of bioconcentration factors of carbonyl herbicides using multivariate image analysis

scientific article published on 9 March 2016

Relations frequency hypermatrices in mutual, conditional, and joint entropy-based information indices

Shannon's, mutual, conditional and joint entropy information indices: generalization of global indices defined from local vertex invariants

scientific article published in June 2013

State of the Art Review and Report of New Tool for Drug Discovery.

scientific article

Structural and Physicochemical Interpretation of GT-STAF Information Theory-Based Indices

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence

scientific article published on 19 September 2019

Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set.

scientific article

Towards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients

Trends in information theory-based chemical structure codification

scientific article published on 05 April 2014

Undersampling: case studies of flaviviral inhibitory activities

scientific article published on 26 November 2019

List of works by Stephen Jones Barigye

2D-Discrete Fourier Transform: Generalization of the MIA-QSAR strategy in molecular modeling

A Simple Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Classification Trees

Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones.

Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems

Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules

Aug-MIA-SPR/PLS-DA classification of carbonyl herbicides according to levels of soil sorption

Coloured chemical image-based models for the prediction of soil sorption of herbicides

Computational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach

Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds

Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity

Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications

Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants

Extended GT-STAF information indices based on Markov approximation models

Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.

IMMAN: free software for information theory-based chemometric analysis

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

Is molecular alignment an indispensable requirement in the MIA-QSAR method?

MIA-plot: a graphical tool for viewing descriptor contributions in MIA-QSAR

Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis.

Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors

Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.

N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis

Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes.

Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications

Overlap and diversity in antimicrobial peptide databases: compiling a non-redundant set of sequences.

PeptiDesCalculator : Software for Computation of Peptide Descriptors. Definition, Implementation and Case Studies for 9 Bioactivity Endpoints

Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD Principles.

Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors.

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps

QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents.

Quantitative modeling of bioconcentration factors of carbonyl herbicides using multivariate image analysis

Relations frequency hypermatrices in mutual, conditional, and joint entropy-based information indices

Shannon's, mutual, conditional and joint entropy information indices: generalization of global indices defined from local vertex invariants

State of the Art Review and Report of New Tool for Drug Discovery.

Structural and Physicochemical Interpretation of GT-STAF Information Theory-Based Indices

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence

Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set.

Towards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients

Trends in information theory-based chemical structure codification

Undersampling: case studies of flaviviral inhibitory activities