期刊
SCIENTIFIC DATA
卷 9, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41597-022-01261-1
关键词
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资金
- National Institute of Allergy and Infectious Diseases/NIH [R01AI136799]
- Progetti biennali d'Ateneo Finanziati dalla Fondazione di Sardegna - annualita 2020
Antibiotic resistance poses a major threat to public health, and the development of chemo-informatic tools for designing antibacterial libraries is urgently needed. AB-DB is an open database that provides comprehensive information on antimicrobial compounds, including force-field parameters, molecular dynamics trajectories, quantum-mechanical properties, and curated physico-chemical descriptors. These reliable and non-trivial properties facilitate data mining and statistical analysis in the discovery of new antimicrobials.
Antibiotic resistance is a major threat to public health. The development of chemo-informatic tools to guide medicinal chemistry campaigns in the efficint design of antibacterial libraries is urgently needed. We present AB-DB, an open database of all-atom force-field parameters, molecular dynamics trajectories, quantum-mechanical properties, and curated physico-chemical descriptors of antimicrobial compounds. We considered more than 300 molecules belonging to 25 families that include the most relevant antibiotic classes in clinical use, such as beta-lactams and (fluoro)quinolones, as well as inhibitors of key bacterial proteins. We provide traditional descriptors together with properties obtained with Density Functional Theory calculations. Noteworthy, AB-DB contains less conventional descriptors extracted from mu s-long molecular dynamics simulations in explicit solvent. In addition, for each compound we make available force-field parameters for the major micro-species at physiological pH. With the rise of multi-drug-resistant pathogens and the consequent need for novel antibiotics, inhibitors, and drug re-purposing strategies, curated databases containing reliable and not straightforward properties facilitate the integration of data mining and statistics into the discovery of new antimicrobials.
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