Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network
The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary science...
| Main Authors: | , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-08-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/17/9746 |
| _version_ | 1797495250718031872 |
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| author | Elias Dahdouh Lisa Allander Linda Falgenhauer Bogdan I. Iorga Stefano Lorenzetti Íñigo Marcos-Alcalde Nathaniel I. Martin Luis Martínez-Martínez Jesús Mingorance Thierry Naas Joseph E. Rubin Francesca Spyrakis Thomas Tängdén Paulino Gómez-Puertas |
| author_facet | Elias Dahdouh Lisa Allander Linda Falgenhauer Bogdan I. Iorga Stefano Lorenzetti Íñigo Marcos-Alcalde Nathaniel I. Martin Luis Martínez-Martínez Jesús Mingorance Thierry Naas Joseph E. Rubin Francesca Spyrakis Thomas Tängdén Paulino Gómez-Puertas |
| author_sort | Elias Dahdouh |
| collection | DOAJ |
| description | The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary sciences, environmental sciences, and epidemiology. The main question to be answered by the EPIC alliance is the following: “What is the best approach for data mining on carbapenemase inhibitors and how to translate this data into experiments?” From this forum, we propose that the scientific community think up new strategies to be followed for the discovery of new carbapenemase inhibitors, so that this process is efficient and capable of providing results in the shortest possible time and within acceptable time and economic costs. |
| first_indexed | 2024-03-10T01:45:09Z |
| format | Article |
| id | doaj.art-5a1cf8dde3184d1bada38a6ebc146bfa |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T01:45:09Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-5a1cf8dde3184d1bada38a6ebc146bfa2023-11-23T13:16:18ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-08-012317974610.3390/ijms23179746Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance NetworkElias Dahdouh0Lisa Allander1Linda Falgenhauer2Bogdan I. Iorga3Stefano Lorenzetti4Íñigo Marcos-Alcalde5Nathaniel I. Martin6Luis Martínez-Martínez7Jesús Mingorance8Thierry Naas9Joseph E. Rubin10Francesca Spyrakis11Thomas Tängdén12Paulino Gómez-Puertas13Clinical Microbiology and Parasitology Department, Instituto de Investigación Sanitaria del Hospital, Universitario La Paz (IdiPAZ), 28046 Madrid, SpainDepartment of Medical Sciences, Uppsala University, 752 36 Uppsala, SwedenInstitute of Hygiene and Environmental Medicine, Justus Liebig University Giessen, 35392 Giessen, GermanyInstitut de Chimie des Substances Naturelles (ICSN), CNRS UPR 2301, Université Paris-Saclay, 91190 Gif-sur-Yvette, FranceDepartment of Food Safety, Nutrition and Veterinary Public Health, Istituto Superiore di Sanità (ISS), 00161 Rome, ItalyMolecular Modeling Group, Centro de Biología Molecular Severo Ochoa (CBMSO, CSIC-UAM), 28049 Madrid, SpainBiological Chemistry Group, Institute of Biology Leiden (IBL), Leiden University, Sylviusweg 72, 2333 BE Leiden, The NetherlandsUnit of Microbiology, University Hospital Reina Sofía, 14004 Córdoba, SpainClinical Microbiology and Parasitology Department, Instituto de Investigación Sanitaria del Hospital, Universitario La Paz (IdiPAZ), 28046 Madrid, SpainDepartment of Microbiology, Hôpital de Bicêtre, Université Paris-Saclay, 91190 Gif-sur-Yvette, FranceDepartment of Veterinary Microbiology, University of Saskatchewan at Saskatoon, Saskatoon, SK S7N 5A2, CanadaDepartment of Drug Science and Technology, University of Turin, 10125 Torino, ItalyDepartment of Medical Sciences, Uppsala University, 752 36 Uppsala, SwedenMolecular Modeling Group, Centro de Biología Molecular Severo Ochoa (CBMSO, CSIC-UAM), 28049 Madrid, SpainThe EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary sciences, environmental sciences, and epidemiology. The main question to be answered by the EPIC alliance is the following: “What is the best approach for data mining on carbapenemase inhibitors and how to translate this data into experiments?” From this forum, we propose that the scientific community think up new strategies to be followed for the discovery of new carbapenemase inhibitors, so that this process is efficient and capable of providing results in the shortest possible time and within acceptable time and economic costs.https://www.mdpi.com/1422-0067/23/17/9746inhibitors of carbapenemasesvirtual screeningapproach rationalization |
| spellingShingle | Elias Dahdouh Lisa Allander Linda Falgenhauer Bogdan I. Iorga Stefano Lorenzetti Íñigo Marcos-Alcalde Nathaniel I. Martin Luis Martínez-Martínez Jesús Mingorance Thierry Naas Joseph E. Rubin Francesca Spyrakis Thomas Tängdén Paulino Gómez-Puertas Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network International Journal of Molecular Sciences inhibitors of carbapenemases virtual screening approach rationalization |
| title | Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network |
| title_full | Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network |
| title_fullStr | Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network |
| title_full_unstemmed | Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network |
| title_short | Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network |
| title_sort | computational modeling and design of new inhibitors of carbapenemases a discussion from the epic alliance network |
| topic | inhibitors of carbapenemases virtual screening approach rationalization |
| url | https://www.mdpi.com/1422-0067/23/17/9746 |
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