Chemoinformatics for Drug Discovery

Chemoinformatics for Drug Discovery

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In Listing 5, we calculate the mean error for 1000 such simulations. ... This relationship between chemical similarity and model performance is detailed in a 2004 paper by Sheridan and coworkers [42]. ... Once we havecalculated the maximum similarityofeach trainingsetstructure to eachtest setstructure, we can use aanbsp;...

Title:Chemoinformatics for Drug Discovery
Author: Jürgen Bajorath
Publisher:John Wiley & Sons - 2013-09-25

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