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

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

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

Molecules in italics are not selected because of their high number of atoms outside the pocket

ISSN: 1471-2105