Background: Chronic Myelogenous Leukemia (CML) is a kind of blood and bone marrow
cancer. Tyrosine Kinase Inhibitors (TKIs) play an important role in the treatment of Chronic
Myelogenous Leukemia (CML).
Objective: The aims of this study are to demonstrate the different binding mode of Benzothiazole-
Based analogues with T315I mutant Bcr-Abl and wild-type Bcr-Abl.
Methods: In this paper, Self-Organizing Molecular Field Analysis (SOMFA), a simple Three-
Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) analysis was performed on
these 49 benzothiazole-based derivatives.
Results: In this paper, highly predictive SOMFA models ( r2 = 0.748, rcv
2 = 0.720, F value = 124.9,
and SEE = 0.761 for T315I mutant Bcr-Abl, r2 = 0.676, rcv
2 = 0.616, F value = 52.98, and SEE = 0.767
for wild-type Bcr-Abl) were obtained, and the generated models were validated using test sets.
Conclusion: We obtained the best models of the training set and the statistical results for SOMFA
model had a high predictive ability. The contour maps of potent compounds 9b was constructed by
SOMFA method and some useful information was obtained for further designing new structures
with high activity.