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Table 9 Designed molecular fragments along with their predicted activities by Topomer CoMFA and HQSAR analysis.

From: In Silico Quantitative Structure-Activity Relationship Studies on P-gp Modulators of Tetrahydroisoquinoline-Ethyl-Phenylamine Series

Molecule number

R1 Fragments

Predicted Activity

 
  

Topomer CoMFA

HQSAR

28A

6.66

6.62

28B

6.94

6.78

28C

6.74

6.79

28D

6.60

6.52

28E

6.57

6.34

  1. For all designed molecules, the variable part is the R1 fragment.
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BMC Structural Biology

ISSN: 1472-6807

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