VolSurf procedure

In the present chapter, we have used an updated version of the VolSurf procedure to exemplify its validity for predicting physicochemical (solubility and log P) and pharmacokinetic properties (volume of distribution and metabolic stability) of drug molecules. 

However, the VolSurf procedure is an evolving tool. New MIF-derived descriptors are plarmed and will soon be developed. Moreover, the descriptor space and the chemometrical (the model) space will be much more integrated. After draw-... 

This procedure led to a predictive PLS model for 40 VolSurf descriptors and 4 relevant PLS components with an crossvalidated r2(cv) value after leave-one-out crossvalidation of 0.662 and a conventional r2 value... 

This procedure led to a predictive 4 component PLS model for 72 VolSurf descriptors and 51 thrombin inhibitors. A crossvalidated r2(cv) value of 0.599 after leave-one-out crossvalidation and a conventional r2 value of 0.812 were obtained. Statistical validation using leave-two-out and leave-multiple-groups-out crossvalidation procedures underscores the significance of the final model. The graph of experimental versus calculated log(ESA) permeability values is shown in Figure 8 on the left. The overall model quality corresponds to the model reported by Sugano etal. (2000). 

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