Correlating 3D Structure to Human Serum Albumin Binding

Correlating 3D Structure to Human Serum Albumin Binding 

This procedure led to a predictive 6 component PLS model for 47 VolSurf descriptors with an crossvali-dated r2(cv) value after leave-one-out crossvalidation 

The predictivity of this model to external compounds was further evaluated by splitting the dataset into a training set of 83 compounds and a test set of 10 molecules. One approach was to use the test set from Colmenarejo et al. (2001 model B), while another test set was generated using statistical design after a principal component analysis (PCA) on VolSurf descriptors (model A). The design was done by selecting 

Baroni M, Costantino G, Cruciani G et at. (1993) Generating optimal linear PLS estimations (GOLPE) An advanced chemometric tool for handling 3D-QS AR problems. Quant Struct-Act Relat 12 9-20 

Bhattacharya AA, Curry S, Franks NP (2000) Binding of the general anesthetics propofol and halothane to human 

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