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Table 2 Overview of the used DuD data sets

From: Improving structural similarity based virtual screening using background knowledge

Protein PDB code Ligands Decoys Protein class minsup fp_length
HMGR [PDB:1HW8] 35 1242 other enzyme 0.9 66
ER [PDB:3ERT] 39 1399 nuclear hormone receptor 0.7 62
PPAR γ [PDB:1FM9] 81 2910 nuclear hormone receptor 0.96 90
P38 MAP [PDB:1KV2] 234 8399 kinase 0.83 57
TK [PDB:1KIM] 22 785 kinase 0.9 74
FXa [PDB:1F0R] 142 5102 serine protease 0.8 81
ADA [PDB:1STW] 23 822 metalloenzyme 0.8 70
DHFR [PDB:3DFR] 201 7150 folate enzyme 0.8 70
AChE [PDB:1EVE] 105 3732 other enzyme 0.77 93
COX-2 [PDB:1CX2] 349 12491 other enzyme 0.6 65
  1. Overview of the used DuD data sets. minsup gives the minimum support parameter used in the FTM calculations and fp_length the length of the resulting fingerprint.