ADRIANA.Code

In 2008, Yan et al. [54] made prediction for a data set of 552 compounds for which HIA experimental data are available. Molecular descriptors were calculated by ADRIANA.Code and Cerius 2 as well. A set of models were constructed with PLS and SVM regression. The best model, which developed with SVM regression, had correlation coefficient of 0.89 and standard error of 16.35%. 

Recently, Gasteiger et al. [59] reported several models to predict human oral bioavailability using Hou and Wang s data set. A set of ADRIANA.Code and Cerius2 descriptors were calculated, and MLR analysis was performed. The best linear model had r2 of 0.18 and RMSD of 31.15. When a set of subsets was cherry-picked so that each subset had either a common functional group or a similar pharmacological activity, the r2 values were improved and RMSD values dropped. But the performance of those models was still not satisfactory the standard errors were above 20.0 and r2 was lower than 0.6. 

ADRIANA.code Global physicochemical descriptors, size and shape descriptors, atom property-weighted 2D and 3D autocorrelations and RDF, surface property-weighted autocorrelations 1,244... 

Molecular Networks www.molecular-networks.com Adriana Code... 

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