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Table 1 Similarity search based on fused similarity: HDAC inhibitors

From: Quantitatively integrating molecular structure and bioactivity profile evidence into drug-target relationship analysis

 

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

  1. Trichostatin A (TSA) was used as the query compound.
  2. Top-ranked HDAC inhibitors were marked in bold.
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BMC Bioinformatics

ISSN: 1471-2105

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