Publications

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2013
Qu, X, Latino DA, Aires-de-Sousa J.  2013.  A big data approach to the ultra-fast prediction of DFT-calculated bond energies. J. Cheminform.. 5(1):34.Website
Fartaria, RPS, Pereira F, Bonifácio VDB, Mata P, Aires-de-Sousa J, Lobo AM.  2013.  NavMol 2.0 – A Molecular Structure Navigator/Editor for Blind and Visually Impaired Users. Eur. J. Org. Chem. 8:1415–1419.Website
2012
Latino, DARS, Aires-de-Sousa J.  2012.  Automatic Perception of Chemical Similarities Between Metabolic Pathways. Molecular Informatics. (31):135-144.Website
Muller, C, Marcou G, Horvath D, Aires-de-Sousa J, Varnek A.  2012.  Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. 52(12):3116-3122.Website
2011
Latino, DARS, Aires-de-Sousa J.  2011.  Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations. Chemoinformatics and Computational Chemical Biology. (Jürgen Bajorath, Ed.).:325-340.: Humana Press (Springer)
Pereira, F, Aires-de-Sousa J, Bonifacio VDB, Mata P, Lobo AM.  2011.  MOLinsight: A Web Portal for the Processing of Molecular Structures by Blind Students. J. Chem. Educ.. 88(3):361–362.Website
2010
Borges, C, Gómez-Carracedo MP, Andrade JM, Duarte MF, Biscaya JL, Aires-de-Sousa J.  2010.  Geographical Classification of Weathered Crude Oil Samples with Unsupervised Self-Organizing Maps and a Consensus Criterion. Chemom. Intell. Lab. Syst. . 101(1):43-55.Website
2009
Latino, DARS, Aires-de-Sousa J.  2009.  Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests. J. Chem. Inf. Model. . 49(7):1839–1846.Website
2008
2007
Binev, Y, Marques MM, Aires-de-Sousa J.  2007.  Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts. J. Chem. Inf. Model.. 47(6):2089-2097.Website