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.
|Title of host publication||Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment|
|Number of pages||26|
|ISBN (Print)||9781466681378, 9781466681361|
|Publication status||Published - Feb 28 2015|
ASJC Scopus subject areas
- Chemical Engineering(all)
- Pharmacology, Toxicology and Pharmaceutics(all)