THE ANALYSIS OF “STRUCTURE — ANTICANCER ACTIVITY” RELATIONSHIP IN A SET OF MACROCYCLIC PYRIDINOPHANES AND THEIR ACYCLIC ANALOGUES ON THE BASIS OF LATTICE MODEL OF MOLECULE USING FRACTAL PARAMETERS
The influence of spatial structure of macrocyclic pyridinophanes and their acyclic analogues on anticancer activity within the frameworks of lattice model of molecular structure using fractal parameters was investigated. The good-quality models (R = 0.921–0.966) with satisfactory prognostic ability (cross-validated R = 0.852–0.944) were obtained for 60 cell cultures, originated from human malignant tumors. Spatial factors, which promote and prevent anticancer activity, were detected. Obtained models can be used for direct construction of new molecules with high anticancer activity.
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