【論文】A prospective compound screening contest identified broader inhibitors for Sirtuin 1

【論文】A prospective compound screening contest identified broader inhibitors for Sirtuin 1

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スマート創薬研究ユニット 関嶋正和准教授とMichael Gromiha特任教授の共著論文

“A prospective compound screening contest identified broader inhibitors for Sirtuin 1”

が、Scientific Reports 9 に掲載されました。(DOI: https://doi.org/10.1038/s41598-019-55069-y

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<Abstract>

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.