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MBC and ECBL libraries: outstanding tools for drug discovery
Chemical libraries have become of utmost importance to boost drug discovery processes. It is widely accepted that the quality of a chemical library depends, among others, on its availability and chemical diversity which help in rising the chances of finding good hits. In this regard, our group has d...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Frontiers Media S.A.
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10457160/ https://www.ncbi.nlm.nih.gov/pubmed/37637414 http://dx.doi.org/10.3389/fphar.2023.1244317 |
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author | Ginex, Tiziana Madruga, Enrique Martinez, Ana Gil, Carmen |
author_facet | Ginex, Tiziana Madruga, Enrique Martinez, Ana Gil, Carmen |
author_sort | Ginex, Tiziana |
collection | PubMed |
description | Chemical libraries have become of utmost importance to boost drug discovery processes. It is widely accepted that the quality of a chemical library depends, among others, on its availability and chemical diversity which help in rising the chances of finding good hits. In this regard, our group has developed a source for useful chemicals named Medicinal and Biological Chemistry (MBC) library. It originates from more than 30 years of experience in drug design and discovery of our research group and has successfully provided effective hits for neurological, neurodegenerative and infectious diseases. Moreover, in the last years, the European research infrastructure for chemical biology EU-OPENSCREEN has generated the European Chemical Biology library (ECBL) to be used as a source of hits for drug discovery. Here we present and discuss the updated version of the MBC library (MBC v.2022), enriched with new scaffolds and containing more than 2,500 compounds together with ECBL that collects about 100,000 small molecules. To properly address the improved potentialities of the new version of our MBC library in drug discovery, up to 44 among physicochemical and pharmaceutical properties have been calculated and compared with those of other well-known publicly available libraries. For comparison, we have used ZINC20, DrugBank, ChEMBL library, ECBL and NuBBE along with an approved drug library. Final results allowed to confirm the competitive chemical space covered by MBC v.2022 and ECBL together with suitable drug-like properties. In all, we can affirm that these two libraries represent an interesting source of new hits for drug discovery. |
format | Online Article Text |
id | pubmed-10457160 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-104571602023-08-26 MBC and ECBL libraries: outstanding tools for drug discovery Ginex, Tiziana Madruga, Enrique Martinez, Ana Gil, Carmen Front Pharmacol Pharmacology Chemical libraries have become of utmost importance to boost drug discovery processes. It is widely accepted that the quality of a chemical library depends, among others, on its availability and chemical diversity which help in rising the chances of finding good hits. In this regard, our group has developed a source for useful chemicals named Medicinal and Biological Chemistry (MBC) library. It originates from more than 30 years of experience in drug design and discovery of our research group and has successfully provided effective hits for neurological, neurodegenerative and infectious diseases. Moreover, in the last years, the European research infrastructure for chemical biology EU-OPENSCREEN has generated the European Chemical Biology library (ECBL) to be used as a source of hits for drug discovery. Here we present and discuss the updated version of the MBC library (MBC v.2022), enriched with new scaffolds and containing more than 2,500 compounds together with ECBL that collects about 100,000 small molecules. To properly address the improved potentialities of the new version of our MBC library in drug discovery, up to 44 among physicochemical and pharmaceutical properties have been calculated and compared with those of other well-known publicly available libraries. For comparison, we have used ZINC20, DrugBank, ChEMBL library, ECBL and NuBBE along with an approved drug library. Final results allowed to confirm the competitive chemical space covered by MBC v.2022 and ECBL together with suitable drug-like properties. In all, we can affirm that these two libraries represent an interesting source of new hits for drug discovery. Frontiers Media S.A. 2023-08-11 /pmc/articles/PMC10457160/ /pubmed/37637414 http://dx.doi.org/10.3389/fphar.2023.1244317 Text en Copyright © 2023 Ginex, Madruga, Martinez and Gil. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Pharmacology Ginex, Tiziana Madruga, Enrique Martinez, Ana Gil, Carmen MBC and ECBL libraries: outstanding tools for drug discovery |
title | MBC and ECBL libraries: outstanding tools for drug discovery |
title_full | MBC and ECBL libraries: outstanding tools for drug discovery |
title_fullStr | MBC and ECBL libraries: outstanding tools for drug discovery |
title_full_unstemmed | MBC and ECBL libraries: outstanding tools for drug discovery |
title_short | MBC and ECBL libraries: outstanding tools for drug discovery |
title_sort | mbc and ecbl libraries: outstanding tools for drug discovery |
topic | Pharmacology |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10457160/ https://www.ncbi.nlm.nih.gov/pubmed/37637414 http://dx.doi.org/10.3389/fphar.2023.1244317 |
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