Lista de obras - João Aires de Sousa - Dominio Público Uruguay

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

artículo científico publicado en 2013

Assignment of EC numbers to enzymatic reactions with MOLMAP reaction descriptors and random forests.

artículo científico publicado en 2009

Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions

artículo científico publicado en 2014

Automatic Perception of Chemical Similarities Between Metabolic Pathways

scientific article published on 08 February 2012

Automatic assignment of absolute configuration from 1D NMR data.

artículo científico publicado en 2005

Chirality Codes and Molecular Structure

Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples

Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods

artículo científico publicado en 2010

Correction to Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

artículo científico publicado en 2013

Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity

artículo científico publicado en 2014

Estimation of Mayr Electrophilicity with a Quantitative Structure–Property Relationship Approach Using Empirical and DFT Descriptors ⬇️

artículo científico publicado el 21 de octubre de 2011

Expert system for predicting reaction conditions: the Michael reaction case.

artículo científico publicado en 2015

Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation

Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

artículo científico publicado en 2006

Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps

artículo científico publicado en 2008

Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation

artículo científico publicado en 2020

Machine Learning Estimation of Atom Condensed Fukui Functions.

artículo científico publicado en 2015

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.

artículo científico publicado en 2016

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

artículo científico publicado en 2018

Machine learning of chemical reactivity from databases of organic reactions.

artículo científico publicado en 2009

Machine learning to predict the specific optical rotations of chiral fluorinated molecules

artículo científico publicado en 2019

Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms.

artículo científico publicado en 2012

NavMol 3.0: enabling the representation of metabolic reactions by blind users

artículo científico publicado en 2017

New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions

scientific article published on 01 March 2001

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

artículo científico publicado en 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

artículo científico publicado en 2011

Physicochemical stereodescriptors of atomic chiral centers

artículo científico publicado en 2006

Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts.

artículo científico publicado en 2007

Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions

artículo científico publicado en 2005

Prediction of enantiomeric selectivity in chromatography

scientific article published on 01 March 2002

Prediction of enantioselectivity using chirality codes and Classification and Regression Trees

QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties

article

Random forest prediction of mutagenicity from empirical physicochemical descriptors

artículo científico publicado en 2007

Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

artículo científico publicado en 2005

Structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks

artículo científico publicado en 2004

Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies

artículo científico publicado en 2018

The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks

artículo científico publicado en 2004

Lista de obras de João Aires de Sousa

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

Assignment of EC numbers to enzymatic reactions with MOLMAP reaction descriptors and random forests.

Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions

Automatic Perception of Chemical Similarities Between Metabolic Pathways

Automatic assignment of absolute configuration from 1D NMR data.

Chirality Codes and Molecular Structure

Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples

Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods

Correction to Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity

Estimation of Mayr Electrophilicity with a Quantitative Structure–Property Relationship Approach Using Empirical and DFT Descriptors ⬇️

Expert system for predicting reaction conditions: the Michael reaction case.

Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation

Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps

Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation

Machine Learning Estimation of Atom Condensed Fukui Functions.

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

Machine learning of chemical reactivity from databases of organic reactions.

Machine learning to predict the specific optical rotations of chiral fluorinated molecules

Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms.

NavMol 3.0: enabling the representation of metabolic reactions by blind users

New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Physicochemical stereodescriptors of atomic chiral centers

Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts.

Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions

Prediction of enantiomeric selectivity in chromatography

Prediction of enantioselectivity using chirality codes and Classification and Regression Trees

QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties

Random forest prediction of mutagenicity from empirical physicochemical descriptors

Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

Structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks

Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies

The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks