Neural networks single-descriptor models

Chemical Shift Sum (CSS) was proposed as single molecular descriptor derived from spectra as the sum of the chemical shifts of the carbon atoms from C-NMR spectroscopy [Randic, 1980a]. It was shown that at least for alkanes, the chemical shift sum varies regularly with some physico-chemical properties of alkanes. QSAR models for CSS, based on artificial neural networks, were proposed by using the first four path counts [Ivanciuc, Rabine et al., 1997]. 

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