NMR Chemical Shift Prediction by Atomic Increment Based Algorithms

<p>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:</p> <p>•Database-based. Compounds are compared against a database, the result is calculated using data for close structural relatives found in the dataset.</p> <p>•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.