Article ; Online: A prospective compound screening contest identified broader inhibitors for Sirtuin 1
Scientific Reports, Vol 9, Iss 1, Pp 1-
2019 Volume 12
Abstract: 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 ... ...
| Abstract | 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. |
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| Keywords | Medicine ; R ; Science ; Q |
| Language | English |
| Publishing date | 2019-12-01T00:00:00Z |
| Publisher | Nature Publishing Group |
| Document type | Article ; Online |
| Database | BASE - Bielefeld Academic Search Engine (life sciences selection) |
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