QSPR/QSAR Analyses by Means of the CORAL Software
Andrey Andreevich Toropov, Alla P. Toropova, Emilio Benfenati, Orazio Nicolotti, Angelo Carotti, Karel Nesměrák, Aleksandar M. Veselinović, Jovana B. Veselinović, Pablo R. Duchowicz, Daniel E. Bacelo, Eduardo Alberto Castro, Bakhtiyor Rasulev, Danuta Leszczyńska, Jerzy Leszczyński · Advances in chemical and materials engineering book series · 2015
In this chapter, the methodology of building up quantitative structure—property/activity relationships (QSPRs/QSARs)—by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.