SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT(1A) receptor ligands using CORAL

Abstract

A predictive quantitative structure - activity relationships model of arylpiperazines as high-affinity 5-HT(1A) receptor ligands was developed using CORAL software (http://www.insilico.eu/CORAL). Simplified molecular input-line entry system (SMILES) was used as representation of the molecular structure of the arylpiperazines. The balance of correlations was used in the Monte Carlo optimization aimed to build up optimal descriptors for one-variable models. The robustness of this model has been tested in four random splits into the sub-training, calibration, and test set. The obtained results reveal good predictive potential of the applied approach: correlation coefficients (r²) for the test sets of the four random splits are 0.9459, 0.9249, 0.9473 and 0.9362.