Research output per year
Research output per year
Personal profile
Research interests
Chemoinformatics, chemometrics, machine learning, organic chemistry, bioinformatics, big data.
Education/Academic qualification
Química. Especialidade: Química Orgânica, Doctorate, Síntese de N-Arilaziridinas Quirais, Universidade NOVA de Lisboa
Award Date: 4 Jun 1997
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.
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit
Aires-de-Sousa, J., Jan 2024, In: Molecular Informatics. 43, 1, 5 p., e202300190.Research output: Contribution to journal › Article › peer-review
File1 Citation (Scopus)12 Downloads (Pure) -
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT-based Models with Experimental Data
Li, W., Luan, Y., Zhang, Q. & Aires-de-Sousa, J., Jan 2023, In: Molecular Informatics. 42, 1, 8 p., 2200193.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Citations (Scopus)26 Downloads (Pure) -
Prediction of the Phase Composition Profile of Three-Compound Mixtures in Liquid-Liquid Equilibrium: A Chemoinformatics Approach
Carrera, G. V. D. S. M., Klimenko, K., Cruz, M. L., Esperanca, J. & Aires-de-Sousa, J., 5 Aug 2022, In: ChemPhysChem. 23, 24, 10 p., e202200300.Research output: Contribution to journal › Article › peer-review
Open AccessFile10 Downloads (Pure) -
Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells
Cardoso, D. S. P., Kincses, A., Nové, M., Spengler, G., Mulhovo, S., Aires-de-Sousa, J., dos Santos, D. J. V. A. & Ferreira, M. J. U., 15 Jan 2021, In: European Journal of Medicinal Chemistry. 210, 112985.Research output: Contribution to journal › Article › peer-review
16 Citations (Scopus) -
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation
Mamede, R., De Almeida, B. S., Chen, M., Zhang, Q. & Aires-De-Sousa, J., 25 Jan 2021, In: Journal of Chemical Information and Modeling. 61, 1, p. 67-75 9 p.Research output: Contribution to journal › Article › peer-review
4 Citations (Scopus)
Datasets
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Energies of the HOMO and LUMO Orbitals for 111725 Organic Molecules Calculated by DFT B3LYP / 6-31G*
de Sousa, J. M. A. (Creator), figshare, 28 Dec 2016
DOI: 10.6084/m9.figshare.3384184.v1
Dataset
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Atom Condensed Fukui Functions Calculated for 2973 Organic Molecules
de Sousa, J. M. A. (Creator), figshare, 10 Nov 2015
DOI: 10.6084/m9.figshare.1400514
Dataset