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VOL. 76 (2), 223-239, 2010 PREDICTION OF LIGAND BINDING ENERGY...
Table 1. Flavonoids included in the test set
No Compound R3 R5 R6 R7 R3' R4' EC150*
1 Flavone HH H H HH 26.1
2 5-hydroxyflavone H OH H H HH 6.0
3 5-methoxyflavone H OCH3 H H HH 5.5
4 6-hydroxyflavone HH OH H HH 7.1
5 6-methylflavone HH CH3 H HH 3.6
6 6-methoxyflavone HH OCH3 H HH 0.7
7 6-Chloroflavone HH Cl H HH 12.6
8 7-Hydroxyflavone HH H OH H H 3.1
9 7-methoxyflavone HH H OCH3 H H 21.9
10 3-hydroxy-6- OH H OCH3 H HH 10.3
methoxyflavone
11 5,7 dihydroxyflavone H OH H OH H H 1.5
12 5,6,7 trihydroxyflavone H OH OH OH H H 18.9
13 4',5,7 trihydroxyflavone H OH H OH H OH 5.2
14 5,7 dihydroxy-4'- H OH H OH H OCH3 2.1
methoxyflavone
15 3',4',5,7-tetrahydroxyflavone H OH H OH OH OH 18.0
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