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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

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

3

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

4

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

5

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

6

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

7

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

8

Chirality Codes and Molecular Structure.

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

Journal:

Year:

2004

File:

PDF, 77 KB

2004

9

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

10

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

11

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

12

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

13

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

14

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

15

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

16

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

17

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

18

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

19

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

20

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

21

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

22

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

23

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

24

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

25

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

26

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

27

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

28

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

29

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

30

Linking Databases of Chemical Reactions to NMR Data: an Exploration of 1 H NMR-Based Reaction Classification

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

Journal:

Analytical Chemistry

Year:

2007

Language:

english

File:

PDF, 290 KB

english, 2007

31

Prediction of 1 H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts

Binev, Yuri, Marques, Maria M. B., Aires-de-Sousa, João

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 127 KB

english, 2007

32

Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

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

Journal:

Journal of Chemical Education

Year:

2013

Language:

english

File:

PDF, 231 KB

english, 2013

33

Physicochemical Stereodescriptors of Atomic Chiral Centers †

Zhang, Qing-You, Aires-de-Sousa, João

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 340 KB

english, 2006

34

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

Xiaohui Qu, Diogo ARS Latino, Joao Aires-de-Sousa

Journal:

Journal of Cheminformatics

Year:

2013

Language:

english

File:

PDF, 392 KB

english, 2013

35

Estimation of Mayr Electrophilicity with a Quantitative Structure–Property Relationship Approach Using Empirical and DFT Descriptors

Pereira, Florbela, Latino, Diogo A. R. S., Aires-de-Sousa, Joao

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

36

Correction to Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

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

Journal:

Journal of Chemical Education

Year:

2013

Language:

english

File:

PDF, 245 KB

english, 2013

37

Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors

Zhang, Qing-You, Aires-de-Sousa, João

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 203 KB

english, 2007

38

Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity

Martins, Filomena, Santos, Susana, Ventura, Cristina, Elvas-Leitão, Ruben, Santos, Lídia, Vitorino, Susana, Reis, Marina, Miranda, Vanessa, Correia, Henrique F., Aires-de-Sousa, João, Kovalishyn, Vasy

Journal:

European Journal of Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 3.08 MB

english, 2014

39

Automatic Assignment of Absolute Configuration from 1D NMR Data

Zhang, Qing-You, Carrera, Gonçalo, Gomes, Mário J. S., Aires-de-Sousa, João

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 452 KB

english, 2005

40

Prediction of Enantiomeric Excess in a Combinatorial Library of Catalytic Enantioselective Reactions

Aires-de-Sousa, João, Gasteiger, Johann

Journal:

Journal of Combinatorial Chemistry

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

41

ChemInform Abstract: Physico-Chemical Properties of Task-Specific Ionic Liquids

Branco, Luis C., Carrera, Goncalo V. S. M., Aires-de-Sousa, Joao, Martin, Ignacio Lopez, Frade, Raquel, Afonso, Carlos A. M.

Journal:

Year:

2013

File:

PDF, 18 KB

2013

42

Machine Learning Estimation of Atom Condensed Fukui Functions

Zhang, Qingyou, Zheng, Fangfang, Zhao, Tanfeng, Qu, Xiaohui, Aires-de-Sousa, João

Journal:

Molecular Informatics

Year:

2016

Language:

english

File:

PDF, 732 KB

english, 2016

43

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

Pereira, Florbela, Xiao, Kaixia, Latino, Diogo A. R. S., Wu, Chengcheng, Zhang, Qingyou, Aires-de-Sousa, Joao

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

44

Theoretical and experimental studies of aryl-bithiophene based push-pull π-conjugated heterocyclic systems bearing cyanoacetic or rhodanine-3-acetic acid acceptors for SHG nonlinear optical applications

Fernandes, Sara S.M., Herbivo, Cyril, Aires-de-Sousa, João, Comel, Alain, Belsley, Michael, Raposo, M. Manuela M.

Journal:

Dyes and Pigments

Year:

2017

Language:

english

File:

PDF, 1.62 MB

english, 2017

45

Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation

Chen, Mengyao, Xiao, Kaixia, Zhao, Tanfeng, Zhou, Yanmei, Zhang, Qingyou, Aires-de-Sousa, Joao

Journal:

Journal of Molecular Liquids

Year:

2018

Language:

english

File:

PDF, 2.41 MB

english, 2018

46

NavMol 3.0: enabling the representation of metabolic reactions by blind users

Binev, Yuri, Peixoto, Daniela, Pereira, Florbela, Rodrigues, Ian, Cavaco, Sofia, Lobo, Ana M, Aires-de-Sousa, João

Journal:

Year:

2018

Language:

english

File:

PDF, 129 KB

english, 2018

47

Computational Methodologies in the Exploration of Marine Natural Product Leads

Pereira, Florbela, Aires-de-Sousa, Joao

Journal:

Year:

2018

Language:

english

File:

PDF, 5.08 MB

english, 2018

48

Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies

Fernandes, Sara, Aires-de-Sousa, João, Belsley, Michael, Raposo, M.

Journal:

Year:

2018

Language:

english

File:

PDF, 1.54 MB

english, 2018