João Aires-de-Sousa

Publication Activity (10 Years)

Years Active: 2001-2021
Publications (10 Years): 5

Top Topics

Chemical Reaction

Machine Learning

Density Function

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Rafael Mamede, Bruno Simões de-Almeida, Mengyao Chen, Qing-You Zhang, João Aires-de-Sousa
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation. J. Chem. Inf. Model. 61 (1) (2021)
Florbela Pereira, João Aires-de-Sousa
Machine learning for the prediction of molecular dipole moments obtained by density functional theory. J. Cheminformatics 10 (1) (2018)
Yuri Binev, Daniela Peixoto, Florbela Pereira, Ian Rodrigues, Sofia Cavaco, Ana M. Lobo, João Aires-de-Sousa
NavMol 3.0: enabling the representation of metabolic reactions by blind users. Bioinform. 34 (1) (2018)
Florbela Pereira, Kaixia Xiao, Diogo A. R. S. Latino, Chengcheng Wu, Qing-You Zhang, João Aires-de-Sousa
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. J. Chem. Inf. Model. 57 (1) (2017)
Gilles Marcou, João Aires-de-Sousa, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek
Expert System for Predicting Reaction Conditions: The Michael Reaction Case. J. Chem. Inf. Model. 55 (2) (2015)
Xiaohui Qu, Diogo A. R. S. Latino, João Aires-de-Sousa
A big data approach to the ultra-fast prediction of DFT-calculated bond energies. J. Cheminformatics 5 (2013)
Christophe Muller, Gilles Marcou, Dragos Horvath, João Aires-de-Sousa, Alexandre Varnek
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. 52 (12) (2012)
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, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria Grishina, Johann Gasteiger, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3 (S-1) (2011)
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, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria Grishina, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25 (6) (2011)
Diogo A. R. S. Latino, João Aires-de-Sousa
Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests. J. Chem. Inf. Model. 49 (7) (2009)
Gonçalo V. S. M. Carrera, Sunil Gupta, João Aires-de-Sousa
Machine learning of chemical reactivity from databases of organic reactions. J. Comput. Aided Mol. Des. 23 (7) (2009)
Diogo A. R. S. Latino, Qing-You Zhang, João Aires-de-Sousa
Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps. Bioinform. 24 (19) (2008)
Qing-You Zhang, João Aires-de-Sousa
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors. J. Chem. Inf. Model. 47 (1) (2007)
Yuri Binev, Maria M. B. Marques, João Aires-de-Sousa
H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts. J. Chem. Inf. Model. 47 (6) (2007)
Qing-You Zhang, João Aires-de-Sousa
Physicochemical Stereodescriptors of Atomic Chiral Centers. J. Chem. Inf. Model. 46 (6) (2006)
Qing-You Zhang, João Aires-de-Sousa
Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers. J. Chem. Inf. Model. 45 (6) (2005)
João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic
Chirality Codes and Molecular Structure. J. Chem. Inf. Model. 44 (3) (2004)
Yuri Binev, Marta Corvo, João Aires-de-Sousa
H NMR Chemical Shifts by Neural Networks. J. Chem. Inf. Model. 44 (3) (2004)
Yuri Binev, João Aires-de-Sousa
H NMR Chemical Shifts Using Feed-Forward Neural Networks. J. Chem. Inf. Model. 44 (3) (2004)
João Aires-de-Sousa, Luisa Aires-de-Sousa
Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps. Bioinform. 19 (1) (2003)
João Aires-de-Sousa, Johann Gasteiger
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. J. Chem. Inf. Comput. Sci. 41 (2) (2001)