On Graph Theory in QSAR/QSPR: Approach to C - 13 NMR Chemical Shift Sum in Alkanes with Intergater Path Index
Zhiliang Li · Journal of Changsha University · 1998
Systematic studies were made on graph theory in quantitative structure-activity/property relationships(QSAR/QSPR). Chemical shift sums for C - 13 nuclear magnetic resonance(NMR) in alkanes were well correlated with a novel molecular graph index, P1, called path of length one, as a simple proportional equation with good results:CSS = a + b P1 = (r = 0.9).