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Joao Aires-de-Sousa

Showing results (1-10 of 12) with videos related to

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Molecular Informatics|October 27, 2023
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKitJoao Aires-de-Sousa
Marine Drugs|July 18, 2018
Computational Methodologies in the Exploration of Marine Natural Product LeadsFlorbela Pereira, Joao Aires-de-Sousa
Journal of Cheminformatics|August 31, 2025
Evaluation of chirality descriptors derived from SMILES heteroencodersNatalia Baimacheva, Xinyue Gao, Joao Aires-de-Sousa
Molecules (Basel, Switzerland)|August 29, 2024
Exploring Molecular Heteroencoders with Latent Space Arithmetic: Atomic Descriptors and Molecular OperatorsXinyue Gao, Natalia Baimacheva, Joao Aires-de-Sousa
Journal of Cheminformatics|July 16, 2013
A big data approach to the ultra-fast prediction of DFT-calculated bond energiesXiaohui Qu, Diogo Ars Latino, Joao Aires-de-Sousa
Molecular Informatics|September 28, 2022
Machine Learning to Predict Homolytic Dissociation Energies of C-H Bonds: Calibration of DFT-based Models with Experimental DataWanli Li, Yue Luan, Qingyou Zhang, et al.
The Journal of Organic Chemistry|October 6, 2011
Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptorsFlorbela Pereira, Diogo A R S Latino, Joao Aires-de-Sousa
Journal of Chemical Information and Modeling|December 22, 2020
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical RotationRafael Mamede, Bruno Simões de-Almeida, Mengyao Chen, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|July 1, 2019
Machine learning to predict the specific optical rotations of chiral fluorinated moleculesMengyao Chen, Ting Wu, Kaixia Xiao, et al.
Journal of Chemical Information and Modeling|December 30, 2016
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO OrbitalsFlorbela Pereira, Kaixia Xiao, Diogo A R S Latino, et al.
Pageof 2

Showing results (1-10 of 12) with videos related to

Sort By:
Pageof 2
Molecular Informatics|October 27, 2023
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKitJoao Aires-de-Sousa
Marine Drugs|July 18, 2018
Computational Methodologies in the Exploration of Marine Natural Product LeadsFlorbela Pereira, Joao Aires-de-Sousa
Journal of Cheminformatics|August 31, 2025
Evaluation of chirality descriptors derived from SMILES heteroencodersNatalia Baimacheva, Xinyue Gao, Joao Aires-de-Sousa
Molecules (Basel, Switzerland)|August 29, 2024
Exploring Molecular Heteroencoders with Latent Space Arithmetic: Atomic Descriptors and Molecular OperatorsXinyue Gao, Natalia Baimacheva, Joao Aires-de-Sousa
Journal of Cheminformatics|July 16, 2013
A big data approach to the ultra-fast prediction of DFT-calculated bond energiesXiaohui Qu, Diogo Ars Latino, Joao Aires-de-Sousa
Molecular Informatics|September 28, 2022
Machine Learning to Predict Homolytic Dissociation Energies of C-H Bonds: Calibration of DFT-based Models with Experimental DataWanli Li, Yue Luan, Qingyou Zhang, et al.
The Journal of Organic Chemistry|October 6, 2011
Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptorsFlorbela Pereira, Diogo A R S Latino, Joao Aires-de-Sousa
Journal of Chemical Information and Modeling|December 22, 2020
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical RotationRafael Mamede, Bruno Simões de-Almeida, Mengyao Chen, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|July 1, 2019
Machine learning to predict the specific optical rotations of chiral fluorinated moleculesMengyao Chen, Ting Wu, Kaixia Xiao, et al.
Journal of Chemical Information and Modeling|December 30, 2016
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO OrbitalsFlorbela Pereira, Kaixia Xiao, Diogo A R S Latino, et al.
Pageof 2