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ORCIDJoão 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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