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

Molecules

Faizan Sahigara¹  Kamel Mansouri¹  Davide Ballabio¹  Andrea Mauri¹  Viviana Consonni¹ 

[1] Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1-20126 Milano, Italy

关键词: QSAR;    model validation;    Applicability Domain;    interpolation space;   

DOI  :  10.3390/molecules17054791

来源: mdpi

【 摘 要 】

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, characterization of interpolation space is significant in defining the AD and in this study some existing descriptor-based approaches performing this task are discussed and compared by implementing them on existing validated datasets from the literature. Algorithms adopted by different approaches allow defining the interpolation space in several ways, while defined thresholds contribute significantly to the extrapolations. For each dataset and approach implemented for this study, the comparison analysis was carried out by considering the model statistics and relative position of test set with respect to the training space.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.