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Fragment Library of Natural Products and Compound Databases for Drug Discovery
Open AccessReview

Cheminformatics to Characterize Pharmacologically Active Natural Products

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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Biomolecules 2020, 10(11), 1566; https://doi.org/10.3390/biom10111566
Received: 12 October 2020 / Revised: 11 November 2020 / Accepted: 14 November 2020 / Published: 17 November 2020
Natural products have a significant role in drug discovery. Natural products have distinctive chemical structures that have contributed to identifying and developing drugs for different therapeutic areas. Moreover, natural products are significant sources of inspiration or starting points to develop new therapeutic agents. Natural products such as peptides and macrocycles, and other compounds with unique features represent attractive sources to address complex diseases. Computational approaches that use chemoinformatics and molecular modeling methods contribute to speed up natural product-based drug discovery. Several research groups have recently used computational methodologies to organize data, interpret results, generate and test hypotheses, filter large chemical databases before the experimental screening, and design experiments. This review discusses a broad range of chemoinformatics applications to support natural product-based drug discovery. We emphasize profiling natural product data sets in terms of diversity; complexity; acid/base; absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) properties; and fragment analysis. Novel techniques for the visual representation of the chemical space are also discussed. View Full-Text
Keywords: ADME/Tox; chemoinformatics; chemical space; databases; drug discovery; molecular modeling; natural products; toxicity; web servers ADME/Tox; chemoinformatics; chemical space; databases; drug discovery; molecular modeling; natural products; toxicity; web servers
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MDPI and ACS Style

Medina-Franco, J.L.; Saldívar-González, F.I. Cheminformatics to Characterize Pharmacologically Active Natural Products. Biomolecules 2020, 10, 1566.

AMA Style

Medina-Franco JL, Saldívar-González FI. Cheminformatics to Characterize Pharmacologically Active Natural Products. Biomolecules. 2020; 10(11):1566.

Chicago/Turabian Style

Medina-Franco, José L.; Saldívar-González, Fernanda I. 2020. "Cheminformatics to Characterize Pharmacologically Active Natural Products" Biomolecules 10, no. 11: 1566.

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