New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. - João Aires-de-Sousa; Johann Gasteiger (J. Chem. Inf. Comput. Sci., 2001)

Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps. - João Aires-de-Sousa; Luisa Aires-de-Sousa (Bioinform., 2003)

Chirality Codes and Molecular Structure. - João Aires-de-Sousa; Johann Gasteiger; Ivan Gutman; Dusica Vidovic (J. Chem. Inf. Model., 2004)

Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks. - Yuri Binev; João Aires-de-Sousa (J. Chem. Inf. Model., 2004)

The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks. - Yuri Binev; Marta Corvo; João Aires-de-Sousa (J. Chem. Inf. Model., 2004)

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers. - Qing-You Zhang; João Aires-de-Sousa (J. Chem. Inf. Model., 2005)

Physicochemical Stereodescriptors of Atomic Chiral Centers. - Qing-You Zhang; João Aires-de-Sousa (J. Chem. Inf. Model., 2006)

Prediction of 1H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts. - Yuri Binev; Maria M. B. Marques; João Aires-de-Sousa (J. Chem. Inf. Model., 2007)

Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors. - Qing-You Zhang; João Aires-de-Sousa (J. Chem. Inf. Model., 2007)

Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps. - Diogo A. R. S. Latino; Qing-You Zhang; João Aires-de-Sousa (Bioinform., 2008)

Machine learning of chemical reactivity from databases of organic reactions. - Gonçalo V. S. M. Carrera; Sunil Gupta; João Aires-de-Sousa (J. Comput. Aided Mol. Des., 2009)

Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests. - Diogo A. R. S. Latino; João Aires-de-Sousa (J. Chem. Inf. Model., 2009)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V. Prokopenko; Vsevolod Yu. Tanchuk; Roberto Todeschini; Alexandre Varnek; et al. (J. Comput. Aided Mol. Des., 2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - Iurii Sushko; Anil Kumar Pandey; Sergii Novotarskyi; Robert Körner; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V. Prokopenko; Vsevolod Yu. Tanchuk; Roberto Todeschini; Alexandre Varnek; et al. (J. Cheminformatics, 2011)

Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. - Christophe Muller; Gilles Marcou; Dragos Horvath; João Aires-de-Sousa; Alexandre Varnek (J. Chem. Inf. Model., 2012)

A big data approach to the ultra-fast prediction of DFT-calculated bond energies. - Xiaohui Qu; Diogo A. R. S. Latino; João Aires-de-Sousa (J. Cheminformatics, 2013)

Expert System for Predicting Reaction Conditions: The Michael Reaction Case. - Gilles Marcou; João Aires-de-Sousa; Diogo A. R. S. Latino; Aurélie de Luca; Dragos Horvath; V. Rietsch; Alexandre Varnek (J. Chem. Inf. Model., 2015)

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. - Florbela Pereira; Kaixia Xiao; Diogo A. R. S. Latino; Chengcheng Wu; Qing-You Zhang; João Aires-de-Sousa (J. Chem. Inf. Model., 2017)

NavMol 3.0: enabling the representation of metabolic reactions by blind users. - Yuri Binev; Daniela Peixoto 001; Florbela Pereira; Ian Rodrigues; Sofia Cavaco; Ana M. Lobo; João Aires-de-Sousa (Bioinform., 2018)

Machine learning for the prediction of molecular dipole moments obtained by density functional theory. - Florbela Pereira; João Aires-de-Sousa (J. Cheminformatics, 2018)

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation. - Rafael Mamede; Bruno Simões de-Almeida; Mengyao Chen; Qing-You Zhang; João Aires-de-Sousa (J. Chem. Inf. Model., 2021)