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Identification

Personal identification

Full name
João Aires de Sousa

Author identifiers

Ciência ID
171B-1434-6FC1
ORCID iD
0000-0002-5887-2966
Education
Degree Classification
2010/07/16
Concluded
 Agregação em Química (Título de Agregado)
Universidade Nova de Lisboa Faculdade de Ciências e Tecnologia, Portugal
"Agregação em Química" (THESIS/DISSERTATION)
 Unanimidade
1997/06/05
Concluded
 Especialidade Química Orgânica (Doutoramento)
Universidade Nova de Lisboa Faculdade de Ciências e Tecnologia, Portugal
"Síntese de N-Arilaziridinas Quirais" (THESIS/DISSERTATION)
 Unanimidade
1993/07/30
Concluded
 Química Aplicada - Ramo Química Orgânica (Licenciatura)
Universidade Nova de Lisboa Faculdade de Ciências e Tecnologia, Portugal
"-" (THESIS/DISSERTATION)
 18
Affiliation

Teaching in Higher Education

Category
Host institution 		Employer
2020/12/11 - Current Associate Professor (University Teacher) Universidade Nova de Lisboa Faculdade de Ciências e Tecnologia, Portugal
Outputs

Publications

Book
  1. Aires-de-Sousa, J.. Representation of Molecular Chirality. 2008.
    10.1002/9783527618279.ch39a
Conference paper
  1. Florbela Pereira; Ana Lourenço; João Aires-de-Sousa; Luísa M. Ferreira; M. Manuel B. Marques; Emília Sousa; Paula S. Branco. "14th Edition of the Nacional Organic Chemistry Meeting and 7th Edition of the Nacional Therapeutic Chemistry Meeting". 2022.
    10.3390/chemproc2022011001
Journal article
  1. Aires-de-Sousa, Joao. "GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit". Molecular Informatics (2023): http://dx.doi.org/10.1002/minf.202300190.
    10.1002/minf.202300190
  2. Gonçalo V. S. M. Carrera; Mariana L. Cruz; Kyrylo Klimenko; José M. S. S. Esperança; João Aires-de-Sousa. "Prediction of the Phase Composition Profile of Three-Compound Mixtures in Liquid-Liquid Equilibrium: A Chemoinformatics Approach". ChemPhysChem (2022): https://doi.org/10.1002/cphc.202200300.
    10.1002/cphc.202200300
  3. Li, Wanli; Luan, Yue; Zhang, Qingyou; Aires-de-Sousa, Joao. "Machine Learning to Predict Homolytic Dissociation Energies of C-H Bonds: Calibration of DFT-based Models with Experimental Data". Molecular Informatics 42 1 (2022): http://dx.doi.org/10.1002/minf.202200193.
    Open access • Published • 10.1002/minf.202200193
  4. Mamede, Rafael; Pereira, Florbela; Aires-de-Sousa, João. "Machine learning prediction of UV–Vis spectra features of organic compounds related to photoreactive potential". Scientific Reports 11 1 (2021): http://dx.doi.org/10.1038/s41598-021-03070-9.
    Published • 10.1038/s41598-021-03070-9
  5. Klimenko, Kyrylo; Inês, João Miguel; Esperança, José M. S. S.; Aires-de-Sousa, João; Carrera, Gonçalo V. S. M.. "SelinfDB: A Database of Selectivity at Infinite Dilution for Liquid–Liquid Extraction". Industrial & Engineering Chemistry Research 60 22 (2021): 8209-8217. http://dx.doi.org/10.1021/acs.iecr.1c00326.
    Open access • 10.1021/acs.iecr.1c00326
  6. Rafael Mamede; Bruno Simões de-Almeida; Mengyao Chen; Qingyou Zhang; Joao Aires-de-Sousa. "Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation". Journal of Chemical Information and Modeling 61 1 (2021): 67-75. https://doi.org/10.1021/acs.jcim.0c00876.
    10.1021/acs.jcim.0c00876
  7. Cardoso, David S.P.; Kincses, Annamária; Nové, Márta; Spengler, Gabriella; Mulhovo, Silva; Aires-de-Sousa, João; dos Santos, Daniel J.V.A.; Ferreira, Maria-José U.. "Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells". European Journal of Medicinal Chemistry 210 (2021): 112985. http://dx.doi.org/10.1016/j.ejmech.2020.112985.
    Published • 10.1016/j.ejmech.2020.112985
  8. Victor V. Gomes; Sofia C. F. Cavaco; Carmen P. Morgado; João Aires-de-Sousa; Julio C. B. Fernandes. "An Arduino-Based Talking Calorimeter for Inclusive Lab Activities". Journal of Chemical Education 97 6 (2020): 1677-1681. https://doi.org/10.1021/acs.jchemed.0c00148.
    10.1021/acs.jchemed.0c00148
  9. Klimenko, Kyrylo Oleksandrovych; Inês, João Miguel; Esperança, José Manuel Silva Simões; Rebelo, Luís Paulo Nieto; Aires-de-Sousa, João; Carrera, Gonçalo Valente Silva Mariño. "QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid". Molecular Informatics 39 9 (2020): http://dx.doi.org/10.1002/minf.202000001.
    Published • 10.1002/minf.202000001
  10. Mengyao Chen; Ting Wu; Kaixia Xiao; Tanfeng Zhao; Yanmei Zhou; Qingyou Zhang; Joao Aires-de-Sousa. "Machine learning to predict the specific optical rotations of chiral fluorinated molecules". Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 223 (2019): 117289-117289. https://doi.org/10.1016/j.saa.2019.117289.
    10.1016/j.saa.2019.117289
  11. Florbela Pereira; João Aires-de-Sousa. "Machine learning for the prediction of molecular dipole moments obtained by density functional theory". Journal of Cheminformatics 10 1 (2018): https://doi.org/10.1186/s13321-018-0296-5.
    10.1186/s13321-018-0296-5
  12. Sara S. M. Fernandes; Joao Aires-de-Sousa; Michael Belsley; Maria Manuela Marques Raposo. "Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies". Molecules (2018): http://www.mdpi.com/1420-3049/23/11/3014.
    10.3390/molecules23113014
  13. Yuri Binev; Daniela Peixoto; Florbela Pereira; Ian Rodrigues; Sofia Cavaco; Ana M Lobo; João Aires-de-Sousa; Alfonso Valencia. "NavMol 3.0: enabling the representation of metabolic reactions by blind users". Bioinformatics 34 1 (2018): 120-121. https://doi.org/10.1093/bioinformatics/btx556.
    10.1093/bioinformatics/btx556
  14. Pereira, F.; Xiao, K.; Latino, D.A.R.S.; Wu, C.; Zhang, Q.; Aires-De-Sousa, J.. "Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals". Journal of Chemical Information and Modeling 57 1 (2017): 11-21. http://www.scopus.com/inward/record.url?eid=2-s2.0-85013997660&partnerID=MN8TOARS.
    10.1021/acs.jcim.6b00340
  15. Zhang, Q.; Zheng, F.; Zhao, T.; Qu, X.; Aires-De-Sousa, J.. "Machine Learning Estimation of Atom Condensed Fukui Functions". Molecular Informatics 35 2 (2016): 62-69. http://www.scopus.com/inward/record.url?eid=2-s2.0-84958742295&partnerID=MN8TOARS.
    10.1002/minf.201500113
  16. João Aires de Sousa; REQUIMTE/FCTUNL. "Químio-Informática". Revista de Ciência Elementar 3 2 (2015): https://doi.org/10.24927%2Frce2015.130.
    10.24927/rce2015.130
  17. Marcou, G.; Aires De Sousa, J.; Latino, D.A.R.S.; De Luca, A.; Horvath, D.; Rietsch, V.; Varnek, A.. "Expert system for predicting reaction conditions: The Michael reaction case". Journal of Chemical Information and Modeling 55 2 (2015): 239-250. http://www.scopus.com/inward/record.url?eid=2-s2.0-84923342034&partnerID=MN8TOARS.
    10.1021/ci500698a
  18. Zhang, Q.; Zheng, F.; Fartaria, R.; Latino, D.A.R.S.; Qu, X.; Campos, T.; Zhao, T.; Aires-de-Sousa, J.. "A QSPR approach for the fast estimation of DFT/NBO partial atomic charges". Chemometrics and Intelligent Laboratory Systems 134 (2014): 158-163. http://www.scopus.com/inward/record.url?eid=2-s2.0-84899966879&partnerID=MN8TOARS.
    10.1016/j.chemolab.2014.03.011
  19. Latino, D.A.R.S.; Aires-de-Sousa, J.. "Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions". PLoS ONE 9 2 (2014): http://www.scopus.com/inward/record.url?eid=2-s2.0-84895808205&partnerID=MN8TOARS.
    10.1371/journal.pone.0088499
  20. Martins, F.; Santos, S.; Ventura, C.; Elvas-Leitão, R.; Santos, L.; Vitorino, S.; Reis, M.; et al. "Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity". European Journal of Medicinal Chemistry 81 (2014): 119-138. http://www.scopus.com/inward/record.url?eid=2-s2.0-84900555653&partnerID=MN8TOARS.
    10.1016/j.ejmech.2014.04.077
  21. Pereira, F.; Ponte-E-Sousa, J.C.; Fartaria, R.P.S.; Bonifácio, V.D.B.; Mata, P.; Aires-De-Sousa, J.; Lobo, A.M.. "Erratum: Sonified infrared spectra and their interpretation by blind and visually impaired students (Journal of Chemical Education (2013) 90:8 (1028-1031) DOI: 10.1021/ed4000124)". Journal of Chemical Education 90 11 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84887596894&partnerID=MN8TOARS.
    10.1021/ed400691u
  22. Qu, X.; Latino, D.A.R.S.; Aires-De-sousa, J.. "A big data approach to the ultra-fast prediction of DFT-calculated bond energies". Journal of Cheminformatics 5 7 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84880689556&partnerID=MN8TOARS.
    10.1186/1758-2946-5-34
  23. Pereira, F.; Ponte-E-Sousa, J.C.; Fartaria, R.P.S.; Bonifácio, V.D.B.; Mata, P.; Aires-De-Sousa, J.; Lobo, A.M.. "Sonified infrared spectra and their interpretation by blind and visually impaired students". Journal of Chemical Education 90 8 (2013): 1028-1031. http://www.scopus.com/inward/record.url?eid=2-s2.0-84882241160&partnerID=MN8TOARS.
    10.1021/ed4000124
  24. Fartaria, R.P.S.; Pereira, F.; Bonifácio, V.D.B.; Mata, P.; Aires-De-Sousa, J.; Lobo, A.M.. "NavMol 2.0 - A molecular structure navigator/editor for blind and visually impaired users". European Journal of Organic Chemistry 8 (2013): 1415-1419. http://www.scopus.com/inward/record.url?eid=2-s2.0-84874881443&partnerID=MN8TOARS.
    10.1002/ejoc.201201458
  25. Muller, C.; Marcou, G.; Horvath, D.; Aires-De-Sousa, J.; Varnek, A.. "Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms". Journal of Chemical Information and Modeling 52 12 (2012): 3116-3122. http://www.scopus.com/inward/record.url?eid=2-s2.0-84871569267&partnerID=MN8TOARS.
    10.1021/ci300418q
  26. Latino, D.A.R.S.; Aires-De-Sousa, J.. "Automatic perception of chemical similarities between metabolic pathways". Molecular Informatics 31 2 (2012): 135-144. http://www.scopus.com/inward/record.url?eid=2-s2.0-84857250666&partnerID=MN8TOARS.
    10.1002/minf.201100110
  27. Cabrita, M.J.; Aires-de-Sousa, J.; Gomes da Silva, M.D.R.; Rei, F.; Costa Freitas, A.M.. "Multivariate statistical approaches for wine classification based on low molecular weight phenolic compounds". Australian Journal of Grape and Wine Research 18 2 (2012): 138-146. http://www.scopus.com/inward/record.url?eid=2-s2.0-84861515901&partnerID=MN8TOARS.
    10.1111/j.1755-0238.2012.00182.x
  28. Sushko, I.; Novotarskyi, S.; Körner, R.; Pandey, A.K.; Rupp, M.; Teetz, W.; Brandmaier, S.; et al. "Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information". Journal of Computer-Aided Molecular Design 25 6 (2011): 533-554. http://www.scopus.com/inward/record.url?eid=2-s2.0-80051551297&partnerID=MN8TOARS.
    10.1007/s10822-011-9440-2
  29. Latino, D.A.; Aires-de-Sousa, J.. "Classification of chemical reactions and chemoinformatic processing of enzymatic transformations.". Methods in molecular biology (Clifton, N.J.) 672 (2011): 325-340. http://www.scopus.com/inward/record.url?eid=2-s2.0-79952115493&partnerID=MN8TOARS.
  30. Kovalishyn, V.; Aires-de-Sousa, J.; Ventura, C.; Elvas Leitão, R.; Martins, F.. "QSAR modeling of antitubercular activity of diverse organic compounds". Chemometrics and Intelligent Laboratory Systems 107 1 (2011): 69-74. http://www.scopus.com/inward/record.url?eid=2-s2.0-79955653392&partnerID=MN8TOARS.
    10.1016/j.chemolab.2011.01.011
  31. Sushko, I.; Pandey, A.K.; Novotarskyi, S.; Körner, R.; Rupp, M.; Teetz, W.; Brandmaier, S.; et al. "Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information". Journal of Cheminformatics 3 SUPPL. 1 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-79955028306&partnerID=MN8TOARS.
    10.1186/1758-2946-3-S1-P20
  32. Pereira, F.; Aires-De-Sousa, J.; Bonifácio, V.D.B.; Mata, P.; Lobo, A.M.. "MOLinsight: A web portal for the processing of molecular structures by blind students". Journal of Chemical Education 88 3 (2011): 361-362. http://www.scopus.com/inward/record.url?eid=2-s2.0-79751480759&partnerID=MN8TOARS.
    10.1021/ed100723v
  33. Pereira, F.; Latino, D.A.R.S.; Aires-De-Sousa, J.. "Estimation of mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors". Journal of Organic Chemistry 76 22 (2011): 9312-9319. http://www.scopus.com/inward/record.url?eid=2-s2.0-81055133717&partnerID=MN8TOARS.
    10.1021/jo201562f
  34. Latino, D.A.R.S.; Fartaria, R.P.S.; Freitas, F.F.M.; Aires-De-Sousa, J.; Silva Fernandes, F.M.S.. "Approach to Potential Energy Surfaces by Neural Networks. A review of recent work". International Journal of Quantum Chemistry 110 2 (2010): 432-445. http://www.scopus.com/inward/record.url?eid=2-s2.0-75749151737&partnerID=MN8TOARS.
    10.1002/qua.22198
  35. Gómez-Carracedo, M.P.; Ballabio, D.; Andrade, J.M.; Aires-de-Sousa, J.; Consonni, V.. "Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods". Analytica Chimica Acta 677 1 (2010): 64-71. http://www.scopus.com/inward/record.url?eid=2-s2.0-77957011307&partnerID=MN8TOARS.
    10.1016/j.aca.2010.07.044
  36. Gómez-Carracedo, M.P.; Andrade, J.M.; Carrera, G.V.S.M.; Aires-de-Sousa, J.; Carlosena, A.; Prada, D.. "Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples". Chemometrics and Intelligent Laboratory Systems 102 1 (2010): 20-34. http://www.scopus.com/inward/record.url?eid=2-s2.0-77953121327&partnerID=MN8TOARS.
    10.1016/j.chemolab.2010.03.002
  37. Carrera, G.V.S.M.; Frade, R.F.M.; Aires-De-Sousa, J.; Afonso, C.A.M.; Branco, L.C.. "Synthesis and properties of new functionalized guanidinium based ionic liquids as non-toxic versatile organic materials". Tetrahedron 66 45 (2010): 8785-8794. http://www.scopus.com/inward/record.url?eid=2-s2.0-77957998361&partnerID=MN8TOARS.
    10.1016/j.tet.2010.08.040
  38. 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". Chemometrics and Intelligent Laboratory Systems 101 1 (2010): 43-55. http://www.scopus.com/inward/record.url?eid=2-s2.0-76749125776&partnerID=MN8TOARS.
    10.1016/j.chemolab.2010.01.001
  39. Aires-de-Sousa, Joao. "Prediction of mutagenicity based on empirical physicochemical descriptors". Toxicology Letters 189 (2009): S7-S7.
    10.1016/j.toxlet.2009.06.176
  40. Carrera, G.V.S.M.; Gupta, S.; Aires-de-Sousa, J.. "Machine learning of chemical reactivity from databases of organic reactions". Journal of Computer-Aided Molecular Design 23 7 (2009): 419-429. http://www.scopus.com/inward/record.url?eid=2-s2.0-67649791997&partnerID=MN8TOARS.
    10.1007/s10822-009-9275-2
  41. Latino, D.A.R.S.; Aires-de-Sousa, J.. "Assignment of EC numbers to enzymatic reactions with MOLMAP reaction descriptors and random forests". Journal of Chemical Information and Modeling 49 7 (2009): 1839-1846. http://www.scopus.com/inward/record.url?eid=2-s2.0-68149169623&partnerID=MN8TOARS.
    10.1021/ci900104b
  42. Latino, D.A.R.S.; Zhang, Q.-Y.; Aires-de-Sousa, J.. "Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps". Bioinformatics 24 19 (2008): 2236-2244. http://www.scopus.com/inward/record.url?eid=2-s2.0-52949085526&partnerID=MN8TOARS.
    10.1093/bioinformatics/btn405
  43. Carrera, G.V.S.M.; Branco, L.C.; Aires-de-Sousa, J.; Afonso, C.A.M.. "Exploration of quantitative structure-property relationships (QSPR) for the design of new guanidinium ionic liquids". Tetrahedron 64 9 (2008): 2216-2224. http://www.scopus.com/inward/record.url?eid=2-s2.0-38549143156&partnerID=MN8TOARS.
    10.1016/j.tet.2007.12.021
  44. Latino, D.A.R.S.; Fartaria, R.P.S.; Freitas, F.F.M.; Aires-de-Sousa, J.; Fernandes, F.M.S.S.. "Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface". Journal of Electroanalytical Chemistry 624 1-2 (2008): 109-120. http://www.scopus.com/inward/record.url?eid=2-s2.0-57049173386&partnerID=MN8TOARS.
    10.1016/j.jelechem.2008.07.032
  45. Latino, D.A.R.S.; Freitas, F.F.M.; Aires-De-Sousa, J.; Fernandes, F.M.S.S.. "Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation". International Journal of Quantum Chemistry 107 11 (2007): 2120-2132. http://www.scopus.com/inward/record.url?eid=2-s2.0-34547614780&partnerID=MN8TOARS.
    10.1002/qua.21398
  46. Latino, D.A.R.S.; Aires-de-Sousa, J.. "Linking databases of chemical reactions to NMR Data: An exploration of 1H NMR-based reaction classification". Analytical Chemistry 79 3 (2007): 854-862. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846946859&partnerID=MN8TOARS.
    10.1021/ac060979s
  47. Zhang, Q.-Y.; Aires-de-Sousa, J.. "Random forest prediction of mutagenicity from empirical physicochemical descriptors". Journal of Chemical Information and Modeling 47 1 (2007): 1-8. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846857994&partnerID=MN8TOARS.
    10.1021/ci050520j
  48. Binev, Y.; Marques, M.M.B.; Aires-de-Sousa, J.. "Prediction of1H NMR coupling constants with associative neural networks trained for chemical shifts". Journal of Chemical Information and Modeling 47 6 (2007): 2089-2097. http://www.scopus.com/inward/record.url?eid=2-s2.0-37249061128&partnerID=MN8TOARS.
    10.1021/ci700172n
  49. Gupta, S.; Aires-de-Sousa, J.. "Comparing the chemical spaces of metabolites and available chemicals: Models of metabolite-likeness". Molecular Diversity 11 1 (2007): 23-36. http://www.scopus.com/inward/record.url?eid=2-s2.0-34247345395&partnerID=MN8TOARS.
    10.1007/s11030-006-9054-0
  50. Latino, D.A.R.S.; Aires-de-Sousa, J.. "Genome-scale classification of metabolic reactions: A chemoinformatics approach". Angewandte Chemie - International Edition 45 13 (2006): 2066-2069. http://www.scopus.com/inward/record.url?eid=2-s2.0-33746285210&partnerID=MN8TOARS.
    10.1002/anie.200503833
  51. Zhang, Q.-Y.; Aires-De-Sousa, J.. "Physicochemical stereodescriptors of atomic chiral centers". Journal of Chemical Information and Modeling 46 6 (2006): 2278-2287. http://www.scopus.com/inward/record.url?eid=2-s2.0-33845758116&partnerID=MN8TOARS.
    10.1021/ci600235w
  52. Fonseca, A.M.; Biscaya, J.L.; Aires-de-Sousa, J.; Lobo, A.M.. "Geographical classification of crude oils by Kohonen self-organizing maps". Analytica Chimica Acta 556 2 (2006): 374-382. http://www.scopus.com/inward/record.url?eid=2-s2.0-29944447886&partnerID=MN8TOARS.
    10.1016/j.aca.2005.09.062
  53. Gupta, S.; Matthew, S.; Abreu, P.M.; Aires-De-Sousa, J.. "QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties". Bioorganic and Medicinal Chemistry 14 4 (2006): 1199-1206. http://www.scopus.com/inward/record.url?eid=2-s2.0-30344489020&partnerID=MN8TOARS.
    10.1016/j.bmc.2005.09.047
  54. Caetano, S.; Aires-De-Sousa, J.; Daszykowski, M.; Vander Heyden, Y.. "Prediction of enantioselectivity using chirality codes and Classification and Regression Trees". Analytica Chimica Acta 544 1-2 SPEC. (2005): 315-326. http://www.scopus.com/inward/record.url?eid=2-s2.0-20444502238&partnerID=MN8TOARS.
    10.1016/j.aca.2004.12.012
  55. Aires-de-Sousa, J.; Gasteiger, J.. "Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions". Journal of Combinatorial Chemistry 7 2 (2005): 298-301. http://www.scopus.com/inward/record.url?eid=2-s2.0-17144397192&partnerID=MN8TOARS.
    10.1021/cc049961q
  56. Zhang, Q.-Y.; Aires-De-Sousa, J.. "Structure-based classification of chemical reactions without assignment of reaction centers". Journal of Chemical Information and Modeling 45 6 (2005): 1775-1783. http://www.scopus.com/inward/record.url?eid=2-s2.0-28944436655&partnerID=MN8TOARS.
    10.1021/ci0502707
  57. Carrera, G.; Aires-de-Sousa, J.. "Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks". Green Chemistry 7 1 (2005): 20-27. http://www.scopus.com/inward/record.url?eid=2-s2.0-13144260675&partnerID=MN8TOARS.
    10.1039/b408967g
  58. Zhang, Q.-Y.; Carrera, G.; Gomes, M.J.S.; Aires-de-Sousa, J.. "Automatic assignment of absolute configuration from 1D NMR data". Journal of Organic Chemistry 70 6 (2005): 2120-2130. http://www.scopus.com/inward/record.url?eid=2-s2.0-15444370403&partnerID=MN8TOARS.
    10.1021/jo048029z
  59. Joao Aires-de-Sousa; Johann Gasteiger; Ivan Gutman; Dusica Vidovic. "Chirality Codes and Molecular Structure.". ChemInform 35 30 (2004): https://doi.org/10.1002%2Fchin.200430212.
    10.1002/chin.200430212
  60. Da Costa, F.B.; Binev, Y.; Gasteiger, J.; Aires-De-Sousa, J.. "Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks". Tetrahedron Letters 45 37 (2004): 6931-6935. http://www.scopus.com/inward/record.url?eid=2-s2.0-4344658365&partnerID=MN8TOARS.
    10.1016/j.tetlet.2004.07.082
  61. Aires-de-Sousa, J.; Gasteiger, J.; Gutman, I.; Vidovic, D.. "Chirality codes and molecular structure". Journal of Chemical Information and Computer Sciences 44 3 (2004): 831-836. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942700437&partnerID=MN8TOARS.
    10.1021/ci030410h
  62. Binev, Y.; Corvo, M.; Aires-de-Sousa, J.. "The impact of available experimental data on the prediction of1H NMR chemical shifts by neural networks". Journal of Chemical Information and Computer Sciences 44 3 (2004): 946-949. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942739375&partnerID=MN8TOARS.
    10.1021/ci034229k
  63. Binev, Y.; Aires-de-Sousa, J.. "Structure-based predictions of1H NMR chemical shifts using feed-forward neural networks". Journal of Chemical Information and Computer Sciences 44 3 (2004): 940-945. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942754293&partnerID=MN8TOARS.
    10.1021/ci034228s
  64. Aires-de-Sousa, J.; Aires-de-Sousa, L.. "Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps". Bioinformatics 19 1 (2003): 30-36. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037252510&partnerID=MN8TOARS.
    10.1093/bioinformatics/19.1.30
  65. Aires-de-Sousa, J. "JATOON: Java tools for neural networks". Chemometrics and Intelligent Laboratory Systems 61 1-2 (2002): 167-173.
    10.1016/S0169-7439(01)00171-X
  66. Aires-De-Sousa, J.. "A look at 1-D NMR data processing and management". Scientific Computing and Instrumentation 19 8 (2002): 53-56. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036651587&partnerID=MN8TOARS.
  67. Aires-De-Sousa, J.; Gasteiger, J.. "Prediction of enantiomeric selectivity in chromatography: Application of conformation-dependent and conformation-independent descriptors of molecular chirality". Journal of Molecular Graphics and Modelling 20 5 (2002): 373-388. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036161725&partnerID=MN8TOARS.
    10.1016/S1093-3263(01)00136-X
  68. Aires-de-Sousa, J.; Hemmer, M.C.; Gasteiger, J.. "Prediction of 1H NMR chemical shifts using neural networks". Analytical Chemistry 74 1 (2002): 80-90. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036006953&partnerID=MN8TOARS.
    10.1021/ac010737m
  69. Aires-de-Sousa, J.; Prabhakar, S.; Lobo, A.M.; Rosa, A.M.; Gomes, M.J.S.; Corvo, M.C.; Williams, D.J.; White, A.J.P.. "Asymmetric synthesis of N-aryl aziridines". Tetrahedron Asymmetry 12 24 (2002): 3349-3365. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037148451&partnerID=MN8TOARS.
    10.1016/S0957-4166(01)00548-1
  70. Aires-de-Sousa, J.; Gasteiger, J.. "New description of molecular chirality and its application to the prediction of the preferred enantiomer in stereoselective reactions". Journal of Chemical Information and Computer Sciences 41 2 (2001): 369-375. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035272171&partnerID=MN8TOARS.
    10.1021/ci000125n
  71. Aires-De-Sousa, J.. "Verifying wine origin: A neural network approach". American Journal of Enology and Viticulture 47 4 (1996): 410-414. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030461005&partnerID=MN8TOARS.
  72. Aires-De-Sousa, J.; Lobo, A.M.; Prabhakar, S.. "A new enantioselective synthesis of n-arylaziridines by phase-transfer catalysis †". Tetrahedron Letters 37 18 (1996): 3183-3186. http://www.scopus.com/inward/record.url?eid=2-s2.0-0029928540&partnerID=MN8TOARS.
    10.1016/0040-4039(96)00490-X
Preprint
  1. Joao Aires-de-Sousa. "GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit". 2023. https://doi.org/10.26434/chemrxiv-2023-h1gqd.
    10.26434/chemrxiv-2023-h1gqd

Other

Other output
  1. Data Visualization and Analysis Using Kohonen Self-Organizing Maps. 2017. João Montargil Aires de Sousa. https://doi.org/10.1002%2F9781119161110.ch7.
    10.1002/9781119161110.ch7
  2. Processing of SMILES, InChI, and Hashed Fingerprints. 2017. João Montargil Aires de Sousa. https://doi.org/10.1002%2F9781119161110.ch4.
    10.1002/9781119161110.ch4
  3. Descriptors Generation Using the CDK Toolkit and Web Services. 2017. João Montargil Aires de Sousa. https://doi.org/10.1002%2F9781119161110.ch8.
    10.1002/9781119161110.ch8