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Some time ago a structure-descriptor, named "chirality code", was put forward [J. Chem. Inf. Comput. Sci. 2001, 41, 369-375], aimed at distinguishing between enantiomers. The chirality code is a sequence of (typically 100) numbers, being equal to the value of a certain "chirality function" at equidistant points within a chosen interval. For molecules of… (More)

Protein kinases remain among the most versatile and prospective therapeutic drug targets with currently 15 distinct compounds approved for use in humans and numerous clinical development programs. The vast majority of kinase inhibitors bind at the ATP site. Here we present an integrated workflow to amplify the rapidly increasing space of structurally… (More)

If lambda(1), lambda(2),..., lambda(n) are the eigenvalues of a graph G, then the energy of G is defined as E(G) = the absolute value of lambda(1) + the absolute value of lambda(2) +.... + the absolute value of lambda(n). If G is a molecular graph, representing a conjugated hydrocarbon, then E(G) is closely related to the respective total pi-electron… (More)

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