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David Koes edited subsection_Shape_Indexing_and_Similarity__.tex
over 8 years ago
Commit id: e1066a73130465933aff9f9c123f4b896e417132
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diff --git a/subsection_Shape_Indexing_and_Similarity__.tex b/subsection_Shape_Indexing_and_Similarity__.tex
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--- a/subsection_Shape_Indexing_and_Similarity__.tex
+++ b/subsection_Shape_Indexing_and_Similarity__.tex
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$$\delta(A,B) = \frac{A \cap B}{A \cup B}$$
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)$$