Lista de obras - Stephen Jones Barigye - Dominio Público Uruguay

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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2018

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

Extended GT-STAF information indices based on Markov approximation models

Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.

artículo científico publicado en 2016

IMMAN: free software for information theory-based chemometric analysis

artículo científico publicado en 2015

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

article

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

artículo científico publicado en 2015

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.

artículo científico publicado en 2017

Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 2020

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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.

artículo científico publicado en 2015

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

Trends in information theory-based chemical structure codification

artículo científico

Undersampling: case studies of flaviviral inhibitory activities

scientific article published on 26 November 2019

Lista de obras de 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