João Aires-de-Sousa

According to our database1, João Aires-de-Sousa authored at least 21 papers between 2001 and 2021.

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Bibliography

2021
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation.
J. Chem. Inf. Model., 2021

2018
Machine learning for the prediction of molecular dipole moments obtained by density functional theory.
J. Cheminformatics, 2018

NavMol 3.0: enabling the representation of metabolic reactions by blind users.
Bioinform., 2018

2017
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.
J. Chem. Inf. Model., 2017

2015
Expert System for Predicting Reaction Conditions: The Michael Reaction Case.
J. Chem. Inf. Model., 2015

2013
A big data approach to the ultra-fast prediction of DFT-calculated bond energies.
J. Cheminformatics, 2013

2012
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms.
J. Chem. Inf. Model., 2012

2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011

2009
Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests.
J. Chem. Inf. Model., 2009

Machine learning of chemical reactivity from databases of organic reactions.
J. Comput. Aided Mol. Des., 2009

2008
Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps.
Bioinform., 2008

2007
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors.
J. Chem. Inf. Model., 2007

Prediction of <sup>1</sup>H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts.
J. Chem. Inf. Model., 2007

2006
Physicochemical Stereodescriptors of Atomic Chiral Centers.
J. Chem. Inf. Model., 2006

2005
Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers.
J. Chem. Inf. Model., 2005

2004
The Impact of Available Experimental Data on the Prediction of <sup>1</sup>H NMR Chemical Shifts by Neural Networks.
J. Chem. Inf. Model., 2004

Structure-Based Predictions of <sup>1</sup>H NMR Chemical Shifts Using Feed-Forward Neural Networks.
J. Chem. Inf. Model., 2004

Chirality Codes and Molecular Structure.
J. Chem. Inf. Model., 2004

2003
Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps.
Bioinform., 2003

2001
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions.
J. Chem. Inf. Comput. Sci., 2001


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