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Article

Fragment Library of Natural Products and Compound Databases for Drug Discovery

DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico
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Author to whom correspondence should be addressed.
This work is dedicated to the memory of José Juan Hernández Hernández.
Biomolecules 2020, 10(11), 1518; https://doi.org/10.3390/biom10111518
Received: 19 October 2020 / Revised: 4 November 2020 / Accepted: 4 November 2020 / Published: 6 November 2020
Natural products and semi-synthetic compounds continue to be a significant source of drug candidates for a broad range of diseases, including coronavirus disease 2019 (COVID-19), which is causing the current pandemic. Besides being attractive sources of bioactive compounds for further development or optimization, natural products are excellent substrates of unique substructures for fragment-based drug discovery. To this end, fragment libraries should be incorporated into automated drug design pipelines. However, public fragment libraries based on extensive collections of natural products are still limited. Herein, we report the generation and analysis of a fragment library of natural products derived from a database with more than 400,000 compounds. We also report fragment libraries of a large food chemical database and other compound datasets of interest in drug discovery, including compound libraries relevant for COVID-19 drug discovery. The fragment libraries were characterized in terms of content and diversity. View Full-Text
Keywords: chemoinformatics; COVID-19; drug discovery; drug design; fingerprint; food chemicals; natural products fragments; SARS-CoV-2 chemoinformatics; COVID-19; drug discovery; drug design; fingerprint; food chemicals; natural products fragments; SARS-CoV-2
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MDPI and ACS Style

Chávez-Hernández, A.L.; Sánchez-Cruz, N.; Medina-Franco, J.L. Fragment Library of Natural Products and Compound Databases for Drug Discovery. Biomolecules 2020, 10, 1518. https://doi.org/10.3390/biom10111518

AMA Style

Chávez-Hernández AL, Sánchez-Cruz N, Medina-Franco JL. Fragment Library of Natural Products and Compound Databases for Drug Discovery. Biomolecules. 2020; 10(11):1518. https://doi.org/10.3390/biom10111518

Chicago/Turabian Style

Chávez-Hernández, Ana L., Norberto Sánchez-Cruz, and José L. Medina-Franco 2020. "Fragment Library of Natural Products and Compound Databases for Drug Discovery" Biomolecules 10, no. 11: 1518. https://doi.org/10.3390/biom10111518

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