Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness. (August 2019)

• Record Type: Journal Article
• Authors: Achary, P.G.R.; Toropova, A.P.; Toropov, A.A.
• Is Part Of: Food research international. Volume 122(2019)
• Page Start: 40
• Page End: 46
• Publication Date: 2019-08
• Subjects: Sweetness potential -- QSAR -- OECD principles -- Monte Carlo method -- Index of Idelaity of correlation -- CORAL software; Food -- Analysis -- Periodicals; Food industry and trade -- Periodicals; Food industry and trade -- Canada -- Periodicals; Food Technology -- Periodicals; Food -- Periodicals; Food-Processing Industry -- Periodicals; Aliments -- Industrie et commerce -- Périodiques; Aliments -- Industrie et commerce -- Canada -- Périodiques; Aliments -- Recherche -- Périodiques; Food industry and trade; Canada; Periodicals; Electronic journals; 664.005
• DOI: 10.1016/j.foodres.2019.03.067
• Languages: English
• ISSNs: 0963-9969

Abstract

Abstract: The quantitative structure – activity relationships (QSARs) for sweetness value (log S) were built with a dataset of 315 molecules; following a novel criterion of 'Index of Ideality of Correlation(IIC)' This criterion of IIC is available in the latest version of the CORAL software (www.insilico.eu/coral ). The descriptor used in the model building for log S is a hybrid optimal descriptor; obtained by combining the two descriptors: (i) molecular graph based descriptor derived from correlation weights of molecular features and (ii) descriptor derived from the simplified molecular input-line entry system (SMILES) code of sweetener molecule. The data set of 315 molecules was divided into four random splits. The four QSAR models which were build for log S using the criterion of IIC were compared with four similar models built "traditional protocol" described elsewhere. The comparison revealed that the models built using IIc were better with statistical performance. Graphical abstract: Unlabelled Image Highlights: QSAR models for the sweetness potential (log S). One hybrid optimal descriptor based Model for log S. Use combinations of graph invariants and attributes SMILES-code. Use of 'Index of Ideality of Correlation( IIC ) to improve model.