document: Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis We introduce several series of novel ZE-isomerism descriptors derived directly from two-dimensional molecular topology . These descriptors make use of a quantity named ZE-isomerism correction , which is added to the vertex degrees of atoms connected by double bonds in Z and E configurations . This approach is similar to the one described previously for topological chirality descriptors -LRB- Golbraikh , A. , et al. . J. Chem . Inf . Comput . Sci . 2001 , 41 , 147-158 -RRB- . The ZE-isomerism descriptors include modified molecular connectivity indices , overall Zagreb indices , extended connectivity , overall connectivity , and topological charge indices . They can be either real or complex numbers . Mathematical properties of different subgroups of ZE-isomerism descriptors are discussed . These descriptors circumvent the inability of conventional topological indices to distinguish between Z and E isomers . The applicability of ZE-isomerism descriptors to QSAR analysis is demonstrated in the studies of a series of 131 anticancer agents inhibiting tubulin polymerization
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