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1

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

Pereira, Florbela, Aires-de-Sousa, João

Journal:

Journal of Cheminformatics

Year:

2018

Language:

english

File:

PDF, 1.30 MB

english, 2018

2

Epidemiology of Carbapenemase-Producing Klebsiella pneumoniae in a Hospital, Portugal

Aires-de-Sousa, Marta, Ortiz de la Rosa, José Manuel, Gonçalves, Maria Luísa, Pereira, Ana Luísa, Nordmann, Patrice, Poirel, Laurent

Journal:

Emerging Infectious Diseases

Year:

2019

Language:

english

File:

PDF, 915 KB

english, 2019

3

Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Diogo A. R. S. Latino, João Aires-de-Sousa

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 391 KB

english, 2006

4

Machine learning of chemical reactivity from databases of organic reactions

Gonçalo V. S. M. Carrera, Sunil Gupta, João Aires-de-Sousa

Journal:

Journal of Computer-Aided Molecular Design

Year:

2009

Language:

english

File:

PDF, 337 KB

english, 2009

5

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

Zhang, Qing-You, Aires-de-Sousa, João

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 270 KB

english, 2005

6

Contamination of public transports by Staphylococcus aureus and its carriage by biomedical students: point-prevalence, related risk factors and molecular characterization of methicillin-resistant strains

Mendes, Â., Martins da Costa, P., Rego, D., Beça, N., Alves, C., Moreira, T., Conceição, T., Aires-de-Sousa, M.

Journal:

Year:

2015

Language:

english

File:

PDF, 325 KB

english, 2015

7

Efficacy of octenidine against antibiotic-resistant Staphylococcus aureus epidemic clones

Conceição, Teresa, de Lencastre, Hermínia, Aires-de-Sousa, Marta

Journal:

Journal of Antimicrobial Chemotherapy

Year:

2016

Language:

english

File:

PDF, 119 KB

english, 2016

8

Antimicrobial activity of octenidine against multidrug-resistant Gram-negative pathogens

Alvarez-Marin, R., Aires-de-Sousa, M., Nordmann, P., Kieffer, N., Poirel, L.

Journal:

European Journal of Clinical Microbiology & Infectious Diseases

Year:

2017

Language:

english

File:

PDF, 372 KB

english, 2017

9

Frequent MRSA nasal colonization among hospitalized children and their parents in Angola and São Tomé and Príncipe

Rodrigues, Suzilaine, Conceição, Teresa, Santos Silva, Isabel, de Lencastre, Hermínia, Aires-de-Sousa, Marta

Journal:

Journal of Hospital Infection

Year:

2018

Language:

english

File:

PDF, 423 KB

english, 2018

10

Occurrence of CTX-M-15 and MCR-1-producing Enterobacterales in pigs, Portugal; evidences of direct links with antibiotic selective pressure

Fournier, Claudine, Aires-de-Sousa, Marta, Nordmann, Patrice, Poirel, Laurent

Journal:

International Journal of Antimicrobial Agents

Year:

2019

Language:

english

File:

PDF, 560 KB

english, 2019

11

Epidemiology of carbapenemase-producing Klebsiella pneumoniae in Northern Portugal: Predominance of KPC-2 and OXA-48

Lopes, Elizeth, Saavedra, Maria JosÃ©, Costa, Eliana, de Lencastre, HermÃnia, Poirel, Laurent, Aires-de-Sousa, Marta

Journal:

Journal of Global Antimicrobial Resistance

Year:

2020

File:

PDF, 1.73 MB

2020

12

An Arduino-Based Talking Calorimeter for Inclusive Lab Activities

Gomes, Victor V., Cavaco, Sofia C. F., Morgado, Carmen P., Aires-de-Sousa, JoÃ£o, Fernandes, Julio C. B.

Journal:

Journal of Chemical Education

Year:

2020

File:

PDF, 599 KB

2020

13

Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Diogo A. R. S. Latino, João Aires-de-Sousa

Journal:

Angewandte Chemie

Year:

2006

Language:

english

File:

PDF, 390 KB

english, 2006

14

ChemInform Abstract: New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions.

Joao Aires-de-Sousa, Johann Gasteiger

Journal:

Year:

2001

File:

PDF, 25 KB

2001

15

ChemInform Abstract: Asymmetric Synthesis of N-Aryl Aziridines.

Joao Aires-de-Sousa, Sundaresan Prabhakar, Ana M. Lobo, Ana M. Rosa, Mario J. S. Gomes, Marta C. Corvo, David J. Williams, Andrew J. P. White

Journal:

Year:

2002

File:

PDF, 29 KB

2002

16

Chirality Codes and Molecular Structure.

Joao Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic

Journal:

Year:

2004

File:

PDF, 77 KB

2004

17

A new enantioselective synthesis of N-arylaziridines by phase-transfer catalysis

João Aires-de-Sousa, Ana M Lobo, Sundaresan Prabhakar

Journal:

Tetrahedron Letters

Year:

1996

Language:

english

File:

PDF, 197 KB

english, 1996

18

QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties

Sunil Gupta, Susan Matthew, Pedro M. Abreu, João Aires-de-Sousa

Journal:

Bioorganic & Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 283 KB

english, 2006

19

Prediction of enantioselectivity using chirality codes and Classification and Regression Trees

S. Caetano, J. Aires-de-Sousa, M. Daszykowski, Y. Vander Heyden

Journal:

Analytica Chimica Acta

Year:

2005

Language:

english

File:

PDF, 525 KB

english, 2005

20

Geographical classification of crude oils by Kohonen self-organizing maps

Ana M. Fonseca, José L. Biscaya, João Aires-de-Sousa, Ana M. Lobo

Journal:

Analytica Chimica Acta

Year:

2006

Language:

english

File:

PDF, 339 KB

english, 2006

21

Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods

M.P. Gómez-Carracedo, D. Ballabio, J.M. Andrade, J. Aires-de-Sousa, V. Consonni

Journal:

Analytica Chimica Acta

Year:

2010

Language:

english

File:

PDF, 624 KB

english, 2010

22

Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion

C. Borges, M.P. Gómez-Carracedo, J.M. Andrade, M.F. Duarte, J.L. Biscaya, J. Aires-de-Sousa

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2010

Language:

english

File:

PDF, 1.62 MB

english, 2010

23

Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples

M.P. Gómez-Carracedo, J.M. Andrade, G.V.S.M. Carrera, J. Aires-de-Sousa, A. Carlosena, D. Prada

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2010

Language:

english

File:

PDF, 4.54 MB

english, 2010

24

QSAR modeling of antitubercular activity of diverse organic compounds

Vasyl Kovalishyn, João Aires-de-Sousa, Cristina Ventura, Ruben Elvas Leitão, Filomena Martins

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2011

Language:

english

File:

PDF, 273 KB

english, 2011

25

Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface

Diogo A.R.S. Latino, Rui P.S. Fartaria, Filomena F.M. Freitas, João Aires-de-Sousa, Fernando M.S. Silva Fernandes

Journal:

Journal of Electroanalytical Chemistry

Year:

2008

Language:

english

File:

PDF, 1.00 MB

english, 2008

26

Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

Gonçalo V.S.M. Carrera, Luís C. Branco, Joao Aires-de-Sousa, Carlos A.M. Afonso

Journal:

Year:

2008

Language:

english

File:

PDF, 819 KB

english, 2008

27

Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks

Fernando B. Da Costa, Yuri Binev, Johann Gasteiger, João Aires-de-Sousa

Journal:

Tetrahedron Letters

Year:

2004

Language:

english

File:

PDF, 269 KB

english, 2004

28

JATOON: Java tools for neural networks

João Aires-de-Sousa

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2002

Language:

english

File:

PDF, 469 KB

english, 2002

29

Asymmetric synthesis of N-aryl aziridines

João Aires-de-Sousa, Sundaresan Prabhakar, Ana M. Lobo, Ana M. Rosa, Mário J.S. Gomes, Marta C. Corvo, David J. Williams, Andrew J.P. White

Journal:

Tetrahedron: Asymmetry

Year:

2002

Language:

english

File:

PDF, 344 KB

english, 2002

30

Prediction of enantiomeric selectivity in chromatography: Application of conformation-dependent and conformation-independent descriptors of molecular chirality

João Aires-de-Sousa, Johann Gasteiger

Journal:

Journal of Molecular Graphics and Modelling

Year:

2002

Language:

english

File:

PDF, 415 KB

english, 2002

31

Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

Diogo A. R. S. Latino, Filomena F. M. Freitas, João Aires-De-Sousa, Fernando M. S. Silva Fernandes

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 311 KB

english, 2007

32

Approach to potential energy surfaces by neural networks. A review of recent work

Diogo A. R. S. Latino, Rui P. S. Fartaria, Filomena F. M. Freitas, João Aires-De-Sousa, Fernando M. S. Silva Fernandes

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 512 KB

english, 2010

33

Prevalence and clonality of methicillin-resistantStaphylococcus aureus(MRSA) in the Atlantic Azores islands: predominance of SCCmectypes IV, V and VI

T. Conceição, A. Tavares, M. Miragaia, K. Hyde, M. Aires-de-Sousa, H. de Lencastre

Journal:

European Journal of Clinical Microbiology & Infectious Diseases

Year:

2010

Language:

english

File:

PDF, 187 KB

english, 2010

34

High prevalence of ST121 in community-associated methicillin-susceptibleStaphylococcus aureuslineages responsible for skin and soft tissue infections in Portuguese children

T. Conceição, M. Aires-de-Sousa, N. Pona, M. J. Brito, C. Barradas, R. Coelho, T. Sardinha, L. Sancho, G. de Sousa, M. do Céu Machado, H. de Lencastre

Journal:

European Journal of Clinical Microbiology & Infectious Diseases

Year:

2011

Language:

english

File:

PDF, 186 KB

english, 2011

35

Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness

Sunil Gupta, João Aires-de-Sousa

Journal:

Molecular Diversity

Year:

2007

Language:

english

File:

PDF, 561 KB

english, 2007

36

Synthesis and properties of new functionalized guanidinium based ionic liquids as non-toxic versatile organic materials

Gonçalo V.S.M. Carrera, Raquel F.M. Frade, João Aires-de-Sousa, Carlos A.M. Afonso, Luis C. Branco

Journal:

Year:

2010

Language:

english

File:

PDF, 475 KB

english, 2010

37

Molecular characterisation of a dominant methicillin-resistant Staphylococcus aureus (MRSA) clone in a Mexican hospital (1999–2003)

G. Echániz-Aviles, M. E. Velázquez-Meza, M. Aires-de-Sousa, R. Morfín-Otero, E. Rodríguez-Noriega, N. Carnalla-Barajas, S. Esparza-Ahumada, H. De Lencastre

Journal:

Clinical Microbiology and Infection

Year:

2006

Language:

english

File:

PDF, 168 KB

english, 2006

38

Replacement of methicillin-resistant Staphylococcus aureus clones in Hungary over time: a 10-year surveillance study

T. Conceição, M. Aires-de-Sousa, M. Füzi, Á. Tóth, J. Pászti, E. Ungvári, W. B. Van Leeuwen, A. Van Belkum, H. Grundmann, H. De Lencastre

Journal:

Clinical Microbiology and Infection

Year:

2007

Language:

english

File:

PDF, 577 KB

english, 2007

39

Data integration gets 'Sloppy'

Almeida, Jonas S, Chen, Chuming, Gorlitsky, Robert, Stanislaus, Romesh, Aires-de-Sousa, Marta, Eleutério, Pedro, Carriço, João, Maretzek, António, Bohn, Andreas, Chang, Allen

Journal:

Nature Biotechnology

Year:

2006

Language:

english

File:

PDF, 594 KB

english, 2006

40

Prediction of 1H NMR Chemical Shifts Using Neural Networks

Aires-de-Sousa, João, Hemmer, Markus C., Gasteiger, Johann

Journal:

Analytical Chemistry

Year:

2002

Language:

english

File:

PDF, 390 KB

english, 2002

41

ChemInform Abstract: A New Enantioselective Synthesis of N-Arylaziridines by Phase-Transfer Catalysis.

J. AIRES-DE-SOUSA, A. M. LOBO, S. PRABHAKAR

Journal:

Year:

1996

File:

PDF, 26 KB

1996

42

Automatic Perception of Chemical Similarities Between Metabolic Pathways

Diogo A. R. S. Latino, João Aires-de-Sousa

Journal:

Molecular Informatics

Year:

2012

Language:

english

File:

PDF, 1.42 MB

english, 2012

43

Nosocomial Staphylococcus aureus fulminant sepsis in a neonatal intensive care: Absence of clonal spread

Elsa Paulino⁎, Rosalina Barroso, Maria Miragaia, Maria João Brito, Luisa Sancho, Teresa Conceição, Marta Aires-de-Sousa, Teresa Sardinha, Helena Carreiro, Herminia Lencastre

Journal:

Early Human Development

Year:

2008

Language:

english

File:

PDF, 77 KB

english, 2008

44

Multivariate statistical approaches for wine classification based on low molecular weight phenolic compounds

M.J. CABRITA, J. AIRES-DE-SOUSA, M.D.R. GOMES DA SILVA, F. REI, A.M. COSTA FREITAS

Journal:

Australian Journal of Grape and Wine Research

Year:

2012

Language:

english

File:

PDF, 1.02 MB

english, 2012

45

Emergence and resurgence of meticillin-resistant Staphylococcus aureus as a public-health threat

Hajo Grundmann, Marta Aires-de-Sousa, John Boyce, Edine Tiemersma

Journal:

Year:

2006

Language:

english

File:

PDF, 847 KB

english, 2006

46

Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

Muller, Christophe, Marcou, Gilles, Horvath, Dragos, Aires-de-Sousa, João, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 814 KB

english, 2012

47

Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks

Binev, Y., Aires-de-Sousa, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 127 KB

english, 2004

48

Prediction of mutagenicity based on empirical physicochemical descriptors

João Aires-de-Sousa

Journal:

Toxicology Letters

Year:

2009

Language:

english

File:

PDF, 45 KB

english, 2009

49

NavMol 2.0 - A Molecular Structure Navigator/Editor for Blind and Visually Impaired Users

Fartaria, Rui P. S., Pereira, Florbela, Bonifácio, Vasco D. B., Mata, Paulina, Aires-de-Sousa, João, Lobo, Ana M.

Journal:

European Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 279 KB

english, 2013

50

The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks

Binev, Y., Corvo, M., Aires-de-Sousa, J.

Journal:

Journal of Chemical Information and Modeling

Year:

2004

Language:

english

File:

PDF, 51 KB

english, 2004

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