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Table 1 General format of the fragment dictionary (AT = Atom Type, BT = Bond Type).

From: A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

Type ID

General Fragment Type

Atom Count

1)

AT BT AT

2

2)

AT BT AT BT AT

3

3)

AT BT AT BT AT BT AT

4

4)

AT BT AT BT AT

4

 

          BT

 
 

          AT

Â