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Table 12 The pharmacophores descriptions of PharmGist.

From: Multiple target drug cocktail design for attacking the core network markers of four cancers using ligand-based and structure-based virtual screening methods

No. Protein PDB Score Features Spatial Features R H D A N P Chemicals Fig
1 BRCA1 4IFI 39.2 7 7 4 0 0 2 0 1 3 9-1
2 CDK2 3QQK 33.1 5 5 4 0 0 1 0 0 3 9-2
3 CEBPB 2E42 40.4 12 12 3 5 0 4 0 0 3 9-3
4 CREBBP 4A9K 29.9 5 5 1 0 2 2 0 0 9 9-4
5 CTNNB1 3TX7 23.7 3 3 2 0 0 1 0 0 7 9-5
6 CUL1 4F52 37.5 7 7 4 1 0 2 0 0 3 9-6
7 CUL3 4EOZ 25.7 5 5 2 0 0 3 0 0 3 9-7
8 EP300 4BHW 3.0 2 2 0 0 0 2 0 0 2 9-8
9 ESR1 1UOM 33.1 5 5 4 0 0 1 0 0 3 9-9
10 HDAC1 4BKX 26.5 4 4 3 0 0 0 0 1 4 9-10
11 HDAC2 4LY1 6.0 3 3 1 0 0 2 0 0 2 9-11
12 HDAC4 2VQM 34.0 7 5 0 0 2 5 0 0 3 9-12
13 IRAK4 2NRU 44.5 13 11 2 1 3 6 0 1 3 9-13
14 ISG15 3SDL 42.7 16 14 3 7 2 3 0 1 3 9-14
15 KIAA0101   26.5 4 4 2 0 1 1 0 0 3 9-15
16 MDM2 4MDN 36.0 5 5 3 0 0 2 0 0 6 9-16
17 MYC 1NKP            9-17
18 PCNA 3WGW 36.0 14 14 3 9 0 2 0 0 3 9-18
19 PRKDC 3KGV 36.7 7 7 3 0 3 1 0 0 3 9-19
20 PSMA3   14.7 3 3 1 0 0 2 0 0 3 9-20
21 RB1 3POM 36.4 4 4 3 0 0 1 0 0 9 9-21
22 SRC 2SRC 35.7 6 6 3 0 0 3 0 0 4 9-22
23 TERF1 3BQO 36.5 7 7 3 1 0 3 0 0 4 9-23
24 TP53 1TSR 33.8 6 6 4 1 1 0 0 0 3 9-24
25 TRAF2 1D0A 30.9 3 3 2 0 0 1 0 0 16 9-25
26 UBC 4FJV 41.6 10 9 3 1 1 5 0 0 3 9-26
27 XRCC6 1JEQ 141.1 22 22 0 0 10 12 0 0 3 9-27
28 YWHAZ 4HKC 34.9 3 3 3 0 0 0 0 0 12 9-28
  1. Their pharmacophore diagrams are shown in Figure 7.
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