List of works - João Aires de Sousa

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

scientific article

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

scientific article

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

scientific article (publication date: 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.

scientific article

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

scientific article published on 6 August 2010

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

scientific article published on 16 October 2013

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

scientific article

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

scientific article published on October 21, 2011

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

scientific article published on 3 February 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

scientific article published on 01 March 2006

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

scientific article published in August 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

scientific article published on 22 December 2020

Machine Learning Estimation of Atom Condensed Fukui Functions.

scientific article published on 24 November 2015

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

scientific article published on 29 December 2016

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

scientific article published on 22 August 2018

Machine learning of chemical reactivity from databases of organic reactions.

scientific article

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

scientific article published on 18 June 2019

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

scientific article published on 5 December 2012

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

scientific article published on 13 September 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

scientific article (publication date: June 2011)

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

scientific article published in 2011

Physicochemical stereodescriptors of atomic chiral centers

scientific article published in November 2006

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

scientific article

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

scientific article

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

scientific article

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

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

scientific article published on 01 November 2005

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

scientific article published in May 2004

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

scientific article published on 18 November 2018

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

scientific article

List of works by 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