Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis
Fragment libraries have a major significance in drug discovery due to their role in de novo design and enumerating large and ultra-large compound libraries. Although several fragment libraries are commercially available, most are derived from synthetic compounds. The number of fragment libraries der...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-10-01
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| Series: | Drugs and Drug Candidates |
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| Online Access: | https://www.mdpi.com/2813-2998/3/4/42 |
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| author | Ana L. Chávez-Hernández Johny R. Rodríguez-Pérez Héctor F. Cortés-Hernández Hoover A. Valencia-Sanchez Miguel Á. Chávez-Fumagalli José L. Medina-Franco |
| author_facet | Ana L. Chávez-Hernández Johny R. Rodríguez-Pérez Héctor F. Cortés-Hernández Hoover A. Valencia-Sanchez Miguel Á. Chávez-Fumagalli José L. Medina-Franco |
| author_sort | Ana L. Chávez-Hernández |
| collection | DOAJ |
| description | Fragment libraries have a major significance in drug discovery due to their role in de novo design and enumerating large and ultra-large compound libraries. Although several fragment libraries are commercially available, most are derived from synthetic compounds. The number of fragment libraries derived from natural products is still being determined. Still, they represent a rich source of building blocks to generate pseudo-natural products and bioactive synthetic compounds inspired by natural products. In this work, we generated and analyzed a fragment library of natural products from Colombia, a highly diverse geographical region where fragment libraries are yet to be reported. We also generated and reported fragment libraries of three novel natural product libraries and, as a reference, the most updated version of FDA-approved drugs. In line with the principles of open science, the fragment libraries developed in this study are freely available. |
| format | Article |
| id | doaj-art-099af0bb128f4113a5dcf3d262b9373d |
| institution | DOAJ |
| issn | 2813-2998 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Drugs and Drug Candidates |
| spelling | doaj-art-099af0bb128f4113a5dcf3d262b9373d2025-08-20T02:53:25ZengMDPI AGDrugs and Drug Candidates2813-29982024-10-013473675010.3390/ddc3040042Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic AnalysisAna L. Chávez-Hernández0Johny R. Rodríguez-Pérez1Héctor F. Cortés-Hernández2Hoover A. Valencia-Sanchez3Miguel Á. Chávez-Fumagalli4José L. Medina-Franco5DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, MexicoGIFAMol Research Group, School of Chemistry Technology, Universidad Tecnológica de Pereira, Pereira 660003, ColombiaGIFAMol Research Group, School of Chemistry Technology, Universidad Tecnológica de Pereira, Pereira 660003, ColombiaGIFAMol Research Group, School of Chemistry Technology, Universidad Tecnológica de Pereira, Pereira 660003, ColombiaComputational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Católica de Santa Maria, Arequipa 04000, PeruDIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, MexicoFragment libraries have a major significance in drug discovery due to their role in de novo design and enumerating large and ultra-large compound libraries. Although several fragment libraries are commercially available, most are derived from synthetic compounds. The number of fragment libraries derived from natural products is still being determined. Still, they represent a rich source of building blocks to generate pseudo-natural products and bioactive synthetic compounds inspired by natural products. In this work, we generated and analyzed a fragment library of natural products from Colombia, a highly diverse geographical region where fragment libraries are yet to be reported. We also generated and reported fragment libraries of three novel natural product libraries and, as a reference, the most updated version of FDA-approved drugs. In line with the principles of open science, the fragment libraries developed in this study are freely available.https://www.mdpi.com/2813-2998/3/4/42chemoinformaticschemical spacedrug designnatural productsNPDBEjeColopen science |
| spellingShingle | Ana L. Chávez-Hernández Johny R. Rodríguez-Pérez Héctor F. Cortés-Hernández Hoover A. Valencia-Sanchez Miguel Á. Chávez-Fumagalli José L. Medina-Franco Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis Drugs and Drug Candidates chemoinformatics chemical space drug design natural products NPDBEjeCol open science |
| title | Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis |
| title_full | Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis |
| title_fullStr | Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis |
| title_full_unstemmed | Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis |
| title_short | Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis |
| title_sort | fragment library of colombian natural products generation and comparative chemoinformatic analysis |
| topic | chemoinformatics chemical space drug design natural products NPDBEjeCol open science |
| url | https://www.mdpi.com/2813-2998/3/4/42 |
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