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In silico prediction of small molecules properties is widely used in todays industry and academia. Particularly, NMR spectra are predicted by a variety of software packages. Two main approaches are used:
Database-based. Compounds are compared against a database, the result is calculated using data for close structural relatives found in the dataset.
Regression-based. Experimental database is used to calculate parameters of non-linear regression. Chemical shift is represented as a non-linear function of some variables which describe characteristic features of a molecule of interest.
Two outlined approaches require different strategies for further improvement. Database-based results are improved by acquiring larger database and/or including data for user-specific data into calculation.