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Table 2 The PubChem assays corresponding to the five highest importance features as seen in Fig. 6

From: Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

PubChem AID

Feature number

Importance value

Assay biological target

798

Test assay

Coagulation factor XI

800

532

0.044

Coagulation factor XIIa light chain

873

551

0.035

Human kallikrein 5 (hK5) serine protease

1046

17

0.020

Prothrombin

687

466

0.004

Coagulation factor XI

680

458

0.003

Coagulation factor XI 

PubChem AID

Feature number

Importance value

Assay biological target

463104

Test assay

Activators of the adaptive arm of the unfolded protein response

485346

216

0.074

E3 ubiquitin-protein ligase Mdm2/MdmX

2732

165

0.031

Inhibitors of CHOP to regulate the unfolded protein response 

449763

190

0.030

Activators of the apoptotic arm of the unfolded protein response

588405

315

0.028

Protein phosphatase 1 regulatory subunit 15A

540308

293

0.014

Melanocortin receptor 4 (MC4R)

PubChem AID

Feature number

Importance value

Assay biological target

504454

Test assay

Beta-2 adrenergic receptor

588405

315

0.043

Protein phosphatase 1 regulatory subunit 15A 

743279

505

0.026

Inhibitors of inflammasome signaling: IL-1-beta

488899

226

0.018

MITF microphthalmia-associated transcription factor 

485346

217

0.016

E3 ubiquitin-protein ligase Mdm2/MdmX

624352

394

0.010

Endothelial PAS domain-containing protein 1

  1. Column one refers to the PubChem AID, column two refers to feature position with the combined fingerprint, column 3 indicates the importance value, and column 4 gives information on the assay target