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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the <t>Gaussian</t> cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.
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Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the Gaussian cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.

Journal: Journal of Cheminformatics

Article Title: Proteochemometric modeling in a Bayesian framework

doi: 10.1186/1758-2946-6-35

Figure Lengend Snippet: Analysis of the confidence intervals predicted on (left) the adenosine receptors and (right) aminergic GPCRs external sets. The percentages of annotated values lying within the intervals of confidence of 68%, 80%, 95% and 99% (ordinate axis) are depicted versus the size of the intervals. The blue line defines the theoretical proportionality between the size of confidence intervals and the number of points within the intervals, in the frame of the Gaussian cumulative function. The radial, PUK, and normalized polynomial (NP) kernels are in close conformity with the cumulative Gaussian distribution in both datasets, while the Laplacian and Bessel exhibit a diverse behavior depending on the dataset. Therefore, GP provide prediction errors in agreement with the Cumulative Gaussian distribution which can be reliably used to define intervals of confidence for the predictions.

Article Snippet: Likewise, The Gaussian Process for Machine Learning (GPML) Toolbox version 3.2 [ ] was used to build GP models in Matlab version 7.15 [ ] to assess the importance of ligand descriptors (Automatic Relevance Determination).

Techniques: