João Aires‐de‐Sousa

Universidade Nova de Lisboa — Portugal

Computer Science · Physical Sciences

32h-index3.4kcitations109works1.02yr avg
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Research Topics

Computational Drug Discovery Methods(39), Analytical Chemistry and Chromatography(22), Machine Learning in Materials Science(19), Metabolomics and Mass Spectrometry Studies(16), Molecular spectroscopy and chirality(16)

Publications109 total

Evaluation of chirality descriptors derived from SMILES heteroencoders
Journal of Cheminformatics·2025Open Access
Exploring Molecular Heteroencoders with Latent Space Arithmetic: Atomic Descriptors and Molecular Operators
Molecules·2024· 2 citedOpen Access
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit
Molecular Informatics·2023· 18 citedOpen Access
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
2023· 1 citedOpen Access
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data
Molecular Informatics·2022· 9 citedOpen Access
14th Edition of the Nacional Organic Chemistry Meeting and 7th Edition of the Nacional Therapeutic Chemistry Meeting
2022· 1 citedOpen Access
Prediction of the Phase Composition Profile of Three‐Compound Mixtures in Liquid‐Liquid Equilibrium: A Chemoinformatics Approach
ChemPhysChem·2022· 1 cited
Phase behaviour profile of three compound mixtures in Liquid-Liquid Equilibrium
Figshare·2022· 1 citedOpen Access
Machine learning prediction of UV–Vis spectra features of organic compounds related to photoreactive potential
Scientific Reports·2021· 36 citedOpen Access
SelinfDB: A Database of Selectivity at Infinite Dilution for Liquid–Liquid Extraction
Industrial & Engineering Chemistry Research·2021· 5 citedOpen Access
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation
Journal of Chemical Information and Modeling·2020· 8 cited
Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells
European Journal of Medicinal Chemistry·2020· 28 cited
QSPR Modeling of Liquid‐liquid Equilibria in Two‐phase Systems of Water and Ionic Liquid
Molecular Informatics·2020· 6 cited
An Arduino-Based Talking Calorimeter for Inclusive Lab Activities
Journal of Chemical Education·2020· 22 citedOpen Access
Machine learning to predict the specific optical rotations of chiral fluorinated molecules
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy·2019· 11 cited
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· 10 citedOpen Access
Machine learning for the prediction of molecular dipole moments obtained by density functional theory
Journal of Cheminformatics·2018· 50 citedOpen Access
Computational Methodologies in the Exploration of Marine Natural Product Leads
Marine Drugs·2018· 104 citedOpen Access
Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation
Journal of Molecular Liquids·2018· 7 cited
Fragmentation pattern of amides by EI and HRESI: study of protonation sites using DFT-3LYP data
RSC Advances·2018· 13 citedOpen Access
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Frequent Co-authors

Diogo A. R. S. Latino(10), Qingyou Zhang(8), Florbela Pereira(7), Johann Gasteiger(6), Gonçalo V. S. M. Carrera(6), Ana M. Lobo(5), Gilles Marcou(4), Alexandre Varnek(3), Yuri I. Binev(3), Sunil Gupta(3), Rui P. S. Fartaria(3), Iurii Sushko(2), Sergii Novotarskyi(2), Robert Körner(2), Matthias Rupp(2), Wolfram Teetz(2), Stefan Brandmaier(2), Roberto Todeschini(2), Peter Ertl(2), Vladimir Potemkin(2)