Table 1

Similarity search based on fused similarity: HDAC inhibitors
Fused similarity GO fingerprint Structural fingerprint
Rank Compound Similarity Compound Similarity Compound Similarity
1 vorinostat 0.5831 vorinostat 0.6842 chlorambucil 0.3768
2 scriptaid 0.5308 scriptaid 0.6293 mifepristone 0.3512
3 mycophenolic acid 0.3849 thapsigargin 0.4567 IC-86621 0.3289
4 thapsigargin 0.3825 mycophenolic acid 0.4444 menadione 0.3037
5 rifabutin 0.3719 rifabutin 0.4372 ciclopirox 0.2941
6 penbutolol 0.3630 ouabain 0.4245 3-hydroxy-DL-kynurenine 0.2903
7 benzethonium chloride 0.3575 cephaeline 0.4196 crotamiton 0.2857
8 cephaeline 0.3566 penbutolol 0.4162 fenbufen 0.2766
9 GW-8510 0.3562 GW-8510 0.4144 N-phenylanthranilic acid 0.2761
10 flunixin 0.3530 benzethonium chloride 0.4081 bupropion 0.2701

Trichostatin A (TSA) was used as the query compound.

Top-ranked HDAC inhibitors were marked in bold.

Xu et al.

Xu et al. BMC Bioinformatics 2012 13:75   doi:10.1186/1471-2105-13-75

Open Data