Abstract

SMILES notation based optimal descriptors as a universal tool for the QSAR analysis with further application in drug discovery and design is presented. The basis of this QSAR modeling is Monte Carlo method which has important advantages over other methods, like the possibility of analysis of a QSAR as a random event, is discussed. The advantages of SMILES notation based optimal descriptors in comparison to commonly used descriptors are defined. The published results of QSAR modeling with SMILES notation based optimal descriptors applied for various pharmacologically important endpoints are listed. The presented QSAR modeling approach obeys OECD principles and has mechanistic interpretation with possibility to identify molecular fragments that contribute in positive and negative way to studied biological activity, what is of big importance in computer aided drug design of new compounds with desired activity.

Keywords: CORAL software, Drug design, Monte Carlo method, Optimal descriptor, QSAR, SMILES.

Graphical Abstract