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. Author manuscript; available in PMC: 2009 Sep 30.
Published in final edited form as: J Comput Aided Mol Des. 2007 Mar 6;21(1-3):97–112. doi: 10.1007/s10822-007-9102-6

Table 5.

Structure and cytotoxic activity for compounds (53–56) in the external set

graphic file with name nihms144314t32.jpg

Compound R Actual
Activity
(EC50, µM)
Actual
Activity
(−logEC50)
Predicted
Activity
(−logEC50)
55 graphic file with name nihms144314t33.jpg 0.22 6.65 6.81
56 graphic file with name nihms144314t34.jpg 0.63 6.20 6.81
57 graphic file with name nihms144314t35.jpg 57.1 4.24 4.42
58 graphic file with name nihms144314t36.jpg 0.15 6.82 6.60