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Fragment Library of Natural Products and Compound Databases for Drug Discovery.
Chávez-Hernández, Ana L; Sánchez-Cruz, Norberto; Medina-Franco, José L.
  • Chávez-Hernández AL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
  • Sánchez-Cruz N; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
  • Medina-Franco JL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
Biomolecules ; 10(11)2020 11 06.
Article in English | MEDLINE | ID: covidwho-918176
ABSTRACT
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Biological Products / Drug Discovery Limits: Humans Language: English Year: 2020 Document Type: Article Affiliation country: Biom10111518

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Biological Products / Drug Discovery Limits: Humans Language: English Year: 2020 Document Type: Article Affiliation country: Biom10111518