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João Aires-de-Sousa
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2020 – today
- 2021
- [j21]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): 67-75 (2021)
2010 – 2019
- 2018
- [j20]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): 120-121 (2018) - [j19]Florbela Pereira
, João Aires-de-Sousa
:
Machine learning for the prediction of molecular dipole moments obtained by density functional theory. J. Cheminformatics 10(1): 43:1-43:11 (2018) - 2017
- [j18]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): 11-21 (2017) - 2015
- [j17]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): 239-250 (2015) - 2013
- [j16]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: 34 (2013) - 2012
- [j15]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): 3116-3122 (2012) - 2011
- [j14]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
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25(6): 533-554 (2011) - [j13]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
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3(S-1): 20 (2011)
2000 – 2009
- 2009
- [j12]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): 419-429 (2009) - [j11]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): 1839-1846 (2009) - 2008
- [j10]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): 2236-2244 (2008) - 2007
- [j9]Qing-You Zhang, João Aires-de-Sousa
:
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors. J. Chem. Inf. Model. 47(1): 1-8 (2007) - [j8]Yuri Binev, Maria M. B. Marques
, João Aires-de-Sousa
:
Prediction of 1H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts. J. Chem. Inf. Model. 47(6): 2089-2097 (2007) - 2006
- [j7]Qing-You Zhang, João Aires-de-Sousa
:
Physicochemical Stereodescriptors of Atomic Chiral Centers. J. Chem. Inf. Model. 46(6): 2278-2287 (2006) - 2005
- [j6]Qing-You Zhang, João Aires-de-Sousa
:
Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers. J. Chem. Inf. Model. 45(6): 1775-1783 (2005) - 2004
- [j5]João Aires-de-Sousa
, Johann Gasteiger, Ivan Gutman
, Dusica Vidovic:
Chirality Codes and Molecular Structure. J. Chem. Inf. Model. 44(3): 831-836 (2004) - [j4]Yuri Binev, João Aires-de-Sousa
:
Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks. J. Chem. Inf. Model. 44(3): 940-945 (2004) - [j3]Yuri Binev, Marta Corvo
, João Aires-de-Sousa
:
The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks. J. Chem. Inf. Model. 44(3): 946-949 (2004) - 2003
- [j2]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): 30-36 (2003) - 2001
- [j1]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): 369-375 (2001)
Coauthor Index
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