Figure 6.TIF (399.99 kB)
The effect of the AD on the prediction accuracy and chemical space coverage.
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posted on 2013-10-07, 01:31 authored by Eva M. del Amo, Leo Ghemtio, Henri Xhaard, Marjo Yliperttula, Arto Urtti, Heidi KidronDashed black line: Q2 of the Vss foreign set predicted with PLS model 3. Dashed purple line: percentage of compounds from the Vss foreign set predicted with PLS model 3. Black line: Q2 of the fu foreign set predicted with PLS model 3. Purple line: percentage of compounds from the fu foreign set predicted with PLS model 3. Dotted black line: AUC of the test set predicted with RP classification. Dotted purple line: percentage of compounds from the test set predicted with RP classification.
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solubility descriptorsParallel Predictionphysicochemical descriptorsUnbound Drug Volumesquare regressiontissue accessprediction accuracyNon-Linear Methodsnonlinear classification modelsfractiondrug discoveryQ 2Q 2 0.54Predictive modelsvolumescreening purposessensitivity 0.81partitioning classificationsilico predictionsnonlinear multivariate approachessoftware Volsurfpharmacokinetic parametersphysicochemical drug properties
