Quantitative structure – activity relationships (QSARs) are built up for
three endpoints (i) blood-brain barrier permeability; (ii) butyrylcholinesterase
(BChE) inhibitory activity; and (iii) for biological effect of antibacterial drugs. The
models are based on utilization of the Monte Carlo technique. The CORAL software
available on the Internet has been utilized for the calculations. The principles of
validation of models together with principles of selection of potential therapeutic
agents are suggested. An original version of the definition for the domain of
applicability as well as the mechanistic interpretation of model calculated with the
Monte Carlo technique are described. Advantages and disadvantages of the utilized
approach are discussed.
Keywords: QSAR, Monte Carlo method, SMILES, Validation, Domain of applicability, CORAL software.
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