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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