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, Latino DARS, Aires-de-Sousa J.
2011.
Estimation of Mayr Electrophilicity with a Quantitative Structure-Property Relationship Approach Using Empirical and DFT Descriptors
.
J. Org. Chem.. 76(22):9312-9319.
Website
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
Latino, DARS, Zhang Q-Y, Aires-de-Sousa J.
2008.
Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps
.
Bioinformatics. 24(19):2236-2244.
Website
Latino, DARS.
2008.
Redes Neuronais em Termodinâmica Estatística e na Classificação Automática de Reacções Químicas
.
FCT/UNL. , Lisboa
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
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Recent Publications
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms
NavMol 2.0 – A Molecular Structure Navigator/Editor for Blind and Visually Impaired Users
A big data approach to the ultra-fast prediction of DFT-calculated bond energies
Redes Neuronais em Termodinâmica Estatística e na Classificação Automática de Reacções Químicas
Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations
MOLinsight: A Web Portal for the Processing of Molecular Structures by Blind Students
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