Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications-Reference-Cited by-同舟云学术

Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications

Published:2021-08-19 Issue:29 Volume:42 Page:2068-2078
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Tortorella Sara¹^ORCID,Carosati Emanuele²^ORCID,Sorbi Giulia¹,Bocci Giovanni³^ORCID,Cross Simon⁴^ORCID,Cruciani Gabriele²^ORCID,Storchi Loriano⁵⁴^ORCID

Affiliation:

1. Molecular Horizon srl via Montelino 30 Bettona (Perugia) 06084 Italy

2. Department of Chemistry, Biology and Biotechnology University of Perugia Perugia Italy

3. Translational Informatics Division, Department of Internal Medicine University of New Mexico School of Medicine Albuquerque New Mexico USA

4. Molecular Discovery Ltd Hertfordshire UK

5. Dipartimento di Farmacia Università G. D'Annunzio Chieti Italy

Funder

Università degli Studi di Perugia

Università degli Studi G. d'Annunzio Chieti - Pescara

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26737

Reference77 articles.

1. PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

2. Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies

3. A New Atom-Additive Method for Calculating Partition Coefficients

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