QSPR/QSAR analyses by means of the CORAL software: results, challenges, perspectives

TOROPOV, A. A.; TOROPOVA, A. P.; BENFENATI, E.; NICOLOTTI, O.; CAROTTI, A.; NESMERAK, K.; VESELINOVIC, A. M.; VESELINOVIC, J. B.; DUCHOWICZ, P. R.; BACELO, D. E.; CASTRO, E. A.; RASULEV, B. F.; LESZCZYNSKA, D.; LESZCZYNSKI, J.

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

IGI Global

Año: 2015; p. 560 - 585

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.