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. Author manuscript; available in PMC: 2009 Dec 25.
Published in final edited form as: J Med Chem. 2008 Dec 25;51(24):7921–7932. doi: 10.1021/jm8010299

Table 2.

VLS performance of individual DOLPHIN models evaluated as the area under their ROC curves. Three to fourteen active type-II compounds per kinase were recognized in a set of 391 kinase ligands.

ABL1 AUC BRAF1 AUC
2qohA 0.95 2fb8B 0.98
2qohB 0.95 2fb8A 0.97
2g2iA 0.95
2g2iB 0.94
2f4jA 0.93 LCK AUC

2hz4B 0.91 2ofuA 0.97
2gqgB 0.91 3lckA 0.97
2hz4A 0.89 1qpcA 0.96
2z60Ab 0.88 1qpeA 0.96
2gqgAa 0.83 2of2A 0.95
2v7aAb 0.81 2of4A 0.95
2hz4C 0.73 1qpjA 0.92
2v7aBb 0.66 1qpdA 0.92
KIT AUC SRC AUC
1pkgBa 0.96 2oiqBa 0.96
1pkgAa 0.92 2bdjAa 0.96

1yi6Ba 0.94
MK14 AUC 1y57A 0.93

1oz1A 0.97 2bdfBa 0.91
1oukA 0.97 2bdfAa 0.90
1ouyA 0.95 1yi6A 0.82
1m7qA 0.95 1fmkAc 0.77
2okrD 0.94 2hwoAd 0.73
2okrA 0.93 1yomBd 0.50
a

Narrow pocket

b

T315I imatinib-resistant mutation

c

Conserved salt bridge disrupted

d

Conserved salt bridge disordered.