Faculdade

Departamento

João Montargil Aires de Sousa

Assistant Professor with Aggregation
Secção de Química
332
(+351) 212948300
10907
(+351) 212948550

Research Interests

Development of methods and software in chemoinformatics. 
Current main projects are: 
a) automatic learning of chemical reactivity and metabolism, 
b) simulation of NMR spectra, 
c) representation of molecular chirality, 
d) applications of machine learning techniques in Chemometrics, 
e) QSAR/QSPR, 
f) development of a molecular editor for blind users. 

Main Publications

F. Pereira, J. Aires-de-Sousa, V. D. B. Bonifacio, P. Mata, A. M. Lobo, "MOLinsight: A Web Portal for the Processing of Molecular Structures by Blind Students", J. Chem. Educ. 2011, 88(3), 361–362.

Borges, C.; Gómez-Carracedo, M. P.; Andrade, J. M.; Duarte, M. F.; Biscaya, J. L.; Aires-de-Sousa, J. "Geographical Classification of Weathered Crude Oil Samples with Unsupervised Self-Organizing Maps and a Consensus Criterion", Chemom. Intell. Lab. Syst. 2010, 101(1), 43-55.

D. A. R. S. Latino, Q.-Y. Zhang, J. Aires-de-Sousa, "Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps", Bioinformatics 2008, 24(19), 2236-2244.

Y. Binev, M.M. Marques, J. Aires-de-Sousa, "Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts", J. Chem. Inf. Model. 2007, 47(6), 2089-2097.

D. A. R. S. Latino, J. Aires-de-Sousa, "Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach", Angew. Chem. Int. Ed. 2006, 45 (13), 2066-2069.

Q.-Y. Zhang, G. Carrera, M. J. S. Gomes, J. Aires-de-Sousa, "Automatic assignment of absolute configuration from 1D NMR data", J. Org. Chem. 2005, 70(6), 2120-2130.