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Table 6 GOLD scores for the finally selected compounds (in bold)

From: GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease

Rank Score (PLP) ID dataset #Atoms outside Frame Toxicity
1 110.31 F1044-0055 25 525  
2 109.35 F1044-0055 18 840  
3 107.46 F0514-4158 10 525  
4 106.61 F0514-3978 4 525  
5 106.59 F0514-5375 18 525  
6 105.88 F0514-4003 8 525  
7 105.7 F0617-0172 16 840  
8 105.67 F0520-1906 0 840 +
9 105.66 F3407-3991 0 840  
10 105.57 F0514-4846 12 525  
11 105.5 F0514-0510 10 525  
12 105.35 F0514-3894 5 525  
13 105.27 F0514-5342 13 525  
14 105.24 F0514-4074 0 840  
15 105 F0514-3894 8 525  
  1. Molecules in italics are not selected because of their high number of atoms outside the pocket