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A prospective compound screening contest identified broader inhibitors for Sirtuin 1
Chandrasekaran Ramakrishnan,
Published in Nature Research
PMID: 31863054
Volume: 9
Issue: 1
Potential inhibitors of a target biomolecule, NAD-dependent deacetylase Sirtuin 1, were identified by a contest-based approach, in which participants were asked to propose a prioritized list of 400 compounds from a designated compound library containing 2.5 million compounds using in silico methods and scoring. Our aim was to identify target enzyme inhibitors and to benchmark computer-aided drug discovery methods under the same experimental conditions. Collecting compound lists derived from various methods is advantageous for aggregating compounds with structurally diversified properties compared with the use of a single method. The inhibitory action on Sirtuin 1 of approximately half of the proposed compounds was experimentally accessed. Ultimately, seven structurally diverse compounds were identified. © 2019, The Author(s).
About the journal
JournalScientific Reports
PublisherNature Research
Open AccessNo