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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
