Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

One of the OECD principles for model validation requires defining the Applicability Domain (AD) for the QSAR models. This is important since the reliable predictions are generally limited to query chemicals structurally similar to the training compounds used to build the model. Therefore, characteri...

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Bibliographic Details
Main Authors: Roberto Todeschini, Viviana Consonni, Andrea Mauri, Davide Ballabio, Kamel Mansouri, Faizan Sahigara
Format: Article
Language:English
Published: MDPI AG 2012-04-01
Series:Molecules
Subjects:
QSAR
model validation
Applicability Domain
interpolation space
Online Access:http://www.mdpi.com/1420-3049/17/5/4791

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