• 934 Citations
  • 17 h-Index
20022019
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Personal profile

Research interests

Chemoinformatics, chemometrics, machine learning, organic chemistry, bioinformatics, big data.

Fingerprint Dive into the research topics where João Montargil Aires de Sousa is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

  • 2 Similar Profiles
Learning systems Chemical Compounds
Molecular structure Chemical Compounds
Ionic Liquids Chemical Compounds
Molecules Chemical Compounds
Optical rotation Chemical Compounds
Discrete Fourier transforms Chemical Compounds
Quantitative Structure-Activity Relationship Medicine & Life Sciences
Enantiomers Chemical Compounds

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Research Output at NOVA 2002 2019

Machine learning to predict the specific optical rotations of chiral fluorinated molecules

Chen, M., Wu, T., Xiao, K., Zhao, T., Zhou, Y., Zhang, Q. & Aires-de-Sousa, J., 5 Dec 2019, In : Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 223, 117289.

Research output: Contribution to journalArticle

Optical rotation
machine learning
Enantiomers
root-mean-square errors
enantiomers
13 Citations (Scopus)

Computational methodologies in the exploration of marine natural product leads

Pereira, F. & Aires-de-Sousa, J., 1 Jul 2018, In : Marine Drugs. 16, 7, 236.

Research output: Contribution to journalReview article

Open Access
Biological Products
Ligands
Pharmaceutical Chemistry
Drug Discovery
Molecular Dynamics Simulation
2 Citations (Scopus)

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

Chen, M., Xiao, K., Zhao, T., Zhou, Y., Zhang, Q. & Aires-de-Sousa, J., 15 Mar 2018, In : Journal of Molecular Liquids. 254, p. 231-240 10 p.

Research output: Contribution to journalArticle

Optical rotation
Ionic Liquids
Ionic liquids
Molecular structure
learning
4 Downloads (Pure)

Fragmentation pattern of amides by EI and HRESI: Study of protonation sites using DFT-3LYP data

Fokoue, H. H., Marques, J. V., Correia, M. V., Yamaguchi, L. F., Qu, X., Aires-De-Sousa, J., Scotti, M. T., Lopes, N. P. & Kato, M. J., 2018, In : RSC Advances. 8, 38, p. 21407-21413 7 p.

Research output: Contribution to journalArticle

Open Access
File
Protonation
Amides
Discrete Fourier transforms
piperine
Carbon Monoxide
1 Citation (Scopus)
1 Downloads (Pure)
Open Access
File
Software
Self-Help Devices
Atoms
Molecular Structure
Molecular structure