QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

Abstract

The present is aimed to estimate SMILES-based optimal descriptors in role of the predictors of octanol/water partition coefficient (logP) of antineoplastic agents. By the correlation balance of Smiles-based optimal descriptors quite satisfactory models for the octanol/water partition coefficient have been obtained on all three splits.

Keywords

• QSPR
• SMILES
• antineoplastic agent
• octanol/water partition coefficient
• semiempirical topological index
• optimal descriptors
• molecular descriptors
• smiles
• qsar
• toxicity
• solubility
• prediction
• system