João Aires-de-Sousa

22 papers Journal 22
YearRankTypeTitle / Venue / Authors
2025 J jnl
Evaluation of chirality descriptors derived from SMILES heteroencoders.
J. Cheminformatics
Natalia Baimacheva, Xinyue Gao, João Aires-de-Sousa
2021 J jnl
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation.
J. Chem. Inf. Model.
Rafael Mamede, Bruno Simões de-Almeida, Mengyao Chen, Qing-You Zhang, João Aires-de-Sousa
2018 J jnl
Machine learning for the prediction of molecular dipole moments obtained by density functional theory.
J. Cheminformatics
Florbela Pereira, João Aires-de-Sousa
2018 J jnl
NavMol 3.0: enabling the representation of metabolic reactions by blind users.
Bioinform.
Yuri Binev, Daniela Peixoto, Florbela Pereira, Ian Rodrigues, Sofia Cavaco, Ana M. Lobo, João Aires-de-Sousa
2017 J jnl
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.
J. Chem. Inf. Model.
Florbela Pereira, Kaixia Xiao, Diogo A. R. S. Latino, Chengcheng Wu, Qing-You Zhang, João Aires-de-Sousa
2015 J jnl
Expert System for Predicting Reaction Conditions: The Michael Reaction Case.
J. Chem. Inf. Model.
Gilles Marcou, João Aires-de-Sousa, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek
2013 J jnl
A big data approach to the ultra-fast prediction of DFT-calculated bond energies.
J. Cheminformatics
Xiaohui Qu, Diogo A. R. S. Latino, João Aires-de-Sousa
2012 J jnl
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms.
J. Chem. Inf. Model.
Christophe Muller, Gilles Marcou, Dragos Horvath, João Aires-de-Sousa, Alexandre Varnek
2011 J jnl
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des.
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 A. 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
2011 J jnl
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics
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 A. 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
2009 J jnl
Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests.
J. Chem. Inf. Model.
Diogo A. R. S. Latino, João Aires-de-Sousa
2009 J jnl
Machine learning of chemical reactivity from databases of organic reactions.
J. Comput. Aided Mol. Des.
Gonçalo V. S. M. Carrera, Sunil Gupta, João Aires-de-Sousa
2008 J jnl
Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps.
Bioinform.
Diogo A. R. S. Latino, Qing-You Zhang, João Aires-de-Sousa
2007 J jnl
Prediction of
J. Chem. Inf. Model.
Yuri Binev, Maria M. B. Marques, João Aires-de-Sousa
2007 J jnl
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors.
J. Chem. Inf. Model.
Qing-You Zhang, João Aires-de-Sousa
2006 J jnl
Physicochemical Stereodescriptors of Atomic Chiral Centers.
J. Chem. Inf. Model.
Qing-You Zhang, João Aires-de-Sousa
2005 J jnl
Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers.
J. Chem. Inf. Model.
Qing-You Zhang, João Aires-de-Sousa
2004 J jnl
Chirality Codes and Molecular Structure.
J. Chem. Inf. Model.
João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic
2004 J jnl
Structure-Based Predictions of
J. Chem. Inf. Model.
Yuri Binev, João Aires-de-Sousa
2004 J jnl
The Impact of Available Experimental Data on the Prediction of
J. Chem. Inf. Model.
Yuri Binev, Marta Corvo, João Aires-de-Sousa
2003 J jnl
Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps.
Bioinform.
João Aires-de-Sousa, Luisa Aires-de-Sousa
2001 J jnl
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions.
J. Chem. Inf. Comput. Sci.
João Aires-de-Sousa, Johann Gasteiger