Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation-Reference-Cited by-同舟云学术

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation

Published:2020-12-22 Issue:1 Volume:61 Page:67-75
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Mamede Rafael¹,de-Almeida Bruno Simões¹,Chen Mengyao²,Zhang Qingyou²^ORCID,Aires-de-Sousa Joao¹^ORCID

Affiliation:

1. LAQV and REQUIMTE, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Caparica 2829-516, Portugal

2. Henan Engineering Research Center of Industrial Circulating Water Treatment, Henan Joint International Research Laboratory of Environmental Pollution Control Materials, Henan University, Kaifeng 475004, PR China

Funder

European Commission

Ministry of Education of the People's Republic of China

National Natural Science Foundation of China

Funda??o para a Ci?ncia e a Tecnologia

Henan Province

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00876

Reference33 articles.

1. Molecular Descriptors for Chemoinformatics

2. Novel Chirality Descriptors Derived from Molecular Topology

3. Novel Approach for the Numerical Characterization of Molecular Chirality

4. Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniques

5. Predicting CYP2C19 catalytic parameters for enantioselective oxidations using artificial neural networks and a chirality code

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