Figure 2
From: A prospective compound screening contest identified broader inhibitors for Sirtuin 1
(a) Similarity of the compounds proposed from each group. The similarity scores are defined with the Tanimoto coefficient of the MACCS descriptor60. The number of identical compounds proposed from different two groups is shown in Figure S7, which indicates that identical compounds were rarely proposed from different groups, except for the combinations of G6 and G12 (19 compounds) and G6 and G13 (5 compounds), which used ligand information. (b) Averaged similarity scores in each cell of (a), in which identical compounds on the diagonal are not included for averaging. (c) Assayed compounds from each group are projected to the first and second principal components (PC1: x-axis, PC2: y-axis). Hit compounds are projected to PC1 and PC2 as well. Principal component analysis was applied to the compound library using the MACCS descriptor. The cumulative variance of the PC1 and PC2 are 26% and 50%, respectively. A randomly chosen 3% of the compounds in the library are projected (gray points).
