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Table 2 Similarity search based on fused similarity: HSP90 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

tanespimycin

0.7481

tanespimycin

0.7262

tanespimycin

0.8253

2

alvespimycin

0.6155

15-delta prostaglandin J2

0.5914

alvespimycin

0.7880

3

15-delta prostaglandin J2

0.5111

alvespimycin

0.5667

securinine

0.4055

4

thiostrepton

0.4894

sodium phenylbutyrate

0.5579

sirolimus

0.3826

5

scopolamine N-oxide

0.4785

scopolamine N-oxide

0.5568

tacrolimus

0.3723

6

monorden

0.4737

thiostrepton

0.5455

meclocycline

0.3524

7

cefsulodin

0.4693

nordihydroguaiaretic acid

0.5375

rifabutin

0.3516

8

tetracycline

0.4603

monorden

0.5366

chlortetracycline

0.3508

9

sodium phenylbutyrate

0.4550

prochlorperazine

0.5326

demeclocycline

0.3508

10

LY-294002

0.4544

cefsulodin

0.5294

5707885

0.3471

  1. Geldanamycin was used as the query compound.
  2. Top-ranked HSP90 inhibitors were marked in bold.