Molecular Properties and Multivariate Statistical Analysis

Calculated Molecular Properties and Multivariate Statistical Analysis 

2D 3D AD ADME ADMET ANN ARD BCI BCUT BNN C4.5 CART ClogP CoMFA CV Two dimensional Three dimensional Applicability domain Absorption, distribution metabolism, and excretion Absorption, distribution metabolism, excretion, and toxicity Artificial neural network Automatic relevance determination Bernard chemical information Burden, CAS, University of Texas descriptors Bayesian neural network Decision trees using information entropy Classification and regression tree Calculated partition coefficient between octanol and water Comparative molecular field analysis Cross-validation 

DECORATE Diverse ensemble creation by oppositional relabeling of artificial 

PLS Partial least square projection to latent structures 

PNHS Partial negative hydrophobic surface area 

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Norinder, U Haeberlein, M. Calculated molecular properties and multivariate statistical analysis in absorption prediction. 

Calculated Molecular Properties and Multivariate Statistical Analysis in Absorption Prediction... 

Norinder, U., Haeberlein, M. Calculated molecular properties and multivariate statistical analysis in absorption prediction, in Drug Bioavailability, Methods and Principles in Medicinal Chemstry, Vol. 18, Van de Waterbeemd, H., Lennemas, H., Artursson, P. (eds.), Wiley-VCH, Wein-heim, 2003, pp. 358-405. 

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