Quasi-SMILES as a Tool for Peptide QSAR Modelling

Abstract

PeptidesPeptides have played an attractive role since a few decades in the discovery of new drugs in various areas involving hormones, antimicrobials, cytokines, etc. The peptidePeptides is very righteous alternative for small molecules and biological therapeutics. Different modelling approaches can be applied to accelerate the design of different peptides-based molecules. Simplified molecular input line entry system (SMILES) is a sequence of symbols which is used to recount the molecular structureMolecular structure of compounds. This method helps in the development of QSAR models that describe the physiochemical property of the compounds. In contrast to SMILES, quasi-SMILES is used as an encipher for both information about molecular structureMolecular structure and specific experimental conditions (biological and physicochemical conditions). Quasi-SMILES uses eclectic informationEclectic information to design an extended representation of data. It represents all peptidesPeptides in abbreviation of their corresponding amino acidAmino acids and can be applied in the field of peptidePeptides-based QSAR modelling. In this chapter, we have discussed the different modelling approaches including quasi-SMILES approach for the development of QSAR models of peptide. The different models and their success in peptidePeptides QSAR models have been covered in detail.