Calculated Molecular Properties and Multivariate Statistical Analysis in Absorption Prediction
Ulf Norinder, Markus Haeberlein · Methods and principles in medicinal chemistry · 2003
This chapter contains sections titled: Introduction Descriptors Influencing Absorption Solubility Membrane Permeability Datasets The Palm Dataset The Wessel Dataset The Egan Dataset Yoshida Dataset Computational Models of Absorption Rule-of-5 Polar Surface Area (PSA) PSA and A log P MolSurf Descriptors Molecular Hash Key Descriptors GRID-related Descriptors ADAPT Descriptors HYBOT Descriptors 2D Topological Descriptors 2D Electrotopological Descriptors 1D Descriptors Statistical Methods Multiple Linear Regression Partial Least Squares Neural Networks Distance-to-model Considerations