Using I Lab via ChemSketch 
Let: 
n
n
n
a
  
  
x
b
  
x
c
  
x x
jA
  
jB
  
jA
jB
j
  
1
         
j
  
1
         
j
  
1
. 
Let m be the value of the Minimum Coefficient list.  The following table describes how Web DB 
searches records by similarity for each item of the Similarity Coefficient list: 
Coefficient 
Parameter 
Condition 
Tanimoto 
Dice 
Cosine 
Based on Hamming Distance 
Based on Euclidian Distance 
If the condition is fulfilled, the record containing structure B will be shown as a result of the 
search. 
The program shows records in descending order by the coefficient. 
Reference: Willet, Peter, John M. Barnard, and Geoffrey M. Downs. "Chemical Similarity 
Searching." J. Chem. Inf. Sci. 1998, 38, 983 996. 
3.7.2 Substructure Search 
If you want to search for a  general  structure, use the Query buttons to modify the drawn 
structure according to search criteria.  These buttons are located at the top of the left vertical 
toolbar in the ChemSketch window as A and Any.  Click the triangle on the lower right corner of 
the A and Any buttons to get all the query atoms and query bonds.  They allow you to do the 
following: 
Query Atoms 
Query Bonds 
ACD/I Lab via ChemSketch  
User's Guide 
22 






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