Showing papers by "Davide Ballabio published in 2012"
TL;DR: Some existing descriptor-based approaches performing this task of characterization of interpolation space in QSAR models are discussed and compared by implementing them on existing validated datasets from the literature.
Abstract: 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.
369 citations
TL;DR: The Kohonen and CP-ANN toolbox for MATLAB is described, which is a collection of modules for calculating Kohonen maps and derived methods for supervised classification, such as Counterpropagation Artificial Neural Networks, Supervised Kohonen Networks and XY-fused Networks.
112 citations
TL;DR: In this article, eight supervised multivariate methods based on quite different principles (discriminant analysis, principal components analysis combined to Discriminant Analysis, Soft Independent Modelling of Class Analogy, K-Nearest Neighbours, Partial Least Squares discriminant analysis (PLS-DA), kernel-PLS (radial basis functions-PLs), Counterpropagation Artificial Neural Networks (CPANN), and Support Vector Machines with linear, radial basis function and polynomial kernels) and a consensus approach were used to discriminate between the aliquots of
25 citations
TL;DR: In this article, the relationship between apple texture and rheological parameters was evaluated by means of multivariate analysis, and reference apple cultivars were used to assess fruit crispness of two new apple breeding populations.
25 citations
TL;DR: The method consists of: chemical analysis; data clean-up by baseline removal, retention time alignment and normalisation; recognition of oil type by classification followed by initial source characterisation; and quadratic discrimination robust towards the effect of short-term weathering.
17 citations