Cheminformatics to Characterize Pharmacologically Active Natural Products
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-11-01
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| Series: | Biomolecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-273X/10/11/1566 |
| _version_ | 1797547638103474176 |
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| author | José L. Medina-Franco Fernanda I. Saldívar-González |
| author_facet | José L. Medina-Franco Fernanda I. Saldívar-González |
| author_sort | José L. Medina-Franco |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T14:46:56Z |
| format | Article |
| id | doaj.art-9589ae8d6f1844daaa2cad95fbb099a0 |
| institution | Directory Open Access Journal |
| issn | 2218-273X |
| language | English |
| last_indexed | 2024-03-10T14:46:56Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biomolecules |
| spelling | doaj.art-9589ae8d6f1844daaa2cad95fbb099a02023-11-20T21:16:57ZengMDPI AGBiomolecules2218-273X2020-11-011011156610.3390/biom10111566Cheminformatics to Characterize Pharmacologically Active Natural ProductsJosé L. Medina-Franco0Fernanda I. Saldívar-González1DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, MexicoDIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, MexicoNatural 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.https://www.mdpi.com/2218-273X/10/11/1566ADME/Toxchemoinformaticschemical spacedatabasesdrug discoverymolecular modeling |
| spellingShingle | José L. Medina-Franco Fernanda I. Saldívar-González Cheminformatics to Characterize Pharmacologically Active Natural Products Biomolecules ADME/Tox chemoinformatics chemical space databases drug discovery molecular modeling |
| title | Cheminformatics to Characterize Pharmacologically Active Natural Products |
| title_full | Cheminformatics to Characterize Pharmacologically Active Natural Products |
| title_fullStr | Cheminformatics to Characterize Pharmacologically Active Natural Products |
| title_full_unstemmed | Cheminformatics to Characterize Pharmacologically Active Natural Products |
| title_short | Cheminformatics to Characterize Pharmacologically Active Natural Products |
| title_sort | cheminformatics to characterize pharmacologically active natural products |
| topic | ADME/Tox chemoinformatics chemical space databases drug discovery molecular modeling |
| url | https://www.mdpi.com/2218-273X/10/11/1566 |
| work_keys_str_mv | AT joselmedinafranco cheminformaticstocharacterizepharmacologicallyactivenaturalproducts AT fernandaisaldivargonzalez cheminformaticstocharacterizepharmacologicallyactivenaturalproducts |