2015
DOI: 10.1093/bib/bbv042
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Current status and prospects of computational resources for natural product dereplication: a review

Abstract: Research in natural products has always enhanced drug discovery by providing new and unique chemical compounds. However, recently, drug discovery from natural products is slowed down by the increasing chance of re-isolating known compounds. Rapid identification of previously isolated compounds in an automated manner, called dereplication, steers researchers toward novel findings, thereby reducing the time and effort for identifying new drug leads. Dereplication identifies compounds by comparing processed exper… Show more

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Cited by 46 publications
(51 citation statements)
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“…In order to isolate novel products from MT, particularly those with potential bioactivity, it is important to firstly perform a dereplication process ( 54 ), distinguishing the novel compounds from previously reported compounds. Techniques capable of quickly and accurately identifying previously isolated compounds are therefore of great value.…”
Section: Isolation and Structural Characterization Of Compounds From mentioning
confidence: 99%
“…In order to isolate novel products from MT, particularly those with potential bioactivity, it is important to firstly perform a dereplication process ( 54 ), distinguishing the novel compounds from previously reported compounds. Techniques capable of quickly and accurately identifying previously isolated compounds are therefore of great value.…”
Section: Isolation and Structural Characterization Of Compounds From mentioning
confidence: 99%
“…This decision might have been premature, not only because restocking our antibiotic supplies is a public health priority, but also because modern advances in genome sequencing technologies and the development of bioinformatics have reinvigorated antibiotic discovery. The abundance of bacterial genome sequences now available enables genome-mining approaches for finding new bioactive small molecules, while simultaneously facilitating cheminformatic dereplication methods (Gaudêncio and Pereira 2015;Mohamed, Nguyen and Mamitsuka 2016).…”
Section: Introductionmentioning
confidence: 99%
“…After the collection of UV/VIS absorption spectra, molecular mass, and further structure data, the gained information needs to be compared with database entries. Over the decades, many different databases covering a wide range of compounds have been established (Mohamed et al 2016;Guijas et al 2018 is an open-access knowledge base that aims to let NP chemists work together and share their raw, processed, or identified MS/MS spectrometry data. We believe that crowdsourced curation of freely available reference MS libraries as well as a fast-growing database of MS/MS spectra will rapidly accelerate the annotation and thus the search of prior unknown compounds (Wang et al 2016;Kind et al 2017;Quinn et al 2017).…”
Section: Algae 21%mentioning
confidence: 99%