David Koes edited subsection_Shape_Indexing_and_Similarity__.tex  over 8 years ago

Commit id: e1066a73130465933aff9f9c123f4b896e417132

deletions | additions      

       

$$\delta(A,B) = \frac{A \cap B}{A \cup B}$$  where a larger score indicates a greater degree of similarity.  We consider both similarities with a single query ligand and similarities with shape constraints. The similarity of a shape, $A$, with the minimum, $MIN$, and maximum, $MAX$, shape constraints is computed by averaging their shape Tanimotos:  $$\delta(A,MIN,MAX) = \frac{\delta(A,MIN) + \delta(A,MAX)}{2} = \frac{1}{2}(\frac{A \frac{1}{2}\left(\frac{A  \cap MIN}{A \cup MIN} + \frac{A \cap MAX}{A \cup MAX })$$ }\right)$$