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.
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.