The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds.

The carried out computer experiments aimed at obtaining blood-brain barrier permeation models showed that, in principle, can be used such an approach (the Monte Carlo optimization of the correlation weights for different molecular features) for the above purpose taking advantage of specific algorithms to optimize the modelling steps with applying of new statistical criteria such as the index of ideality of correlation (IIC) and the correlation intensity index (CII). The results so obtained are good and better than what was reported previously. The suggested approach to validation of models is non-identic to traditionally applied manners of the checking up models. The concept of validation can be used for arbitrary models (not only for models of the blood-brain barrier).