UDK: 615.015.11:544.165:575.112::[544.187.2+519.237.4]

The energy spectrum of multiple docking as a multi-dimensional metric of the affinity of chemical compounds to pharmacologically relevant bio-targets

P. M. Vasiliev, A. N. Kochetkov, A. A. Spasov, M. A. Perfiliev

Волгоградский государственный медицинский университет, Научный центр инновационных лекарственных средств, Россия

Abstract

The main hypothesis of multiple docking is stated and an algorithm for the formation of a set of spaces for its implementation is described. Simple and multiple docking of known RAGE inhibitors was performed. The energies of simple docking and the energy spectra of multiple docking of these compounds are calculated. It has been shown using one-way ANOVA and discriminant analysis that the multiple docking energy matrix is a statistically much more significant metric of the ligand affinity for a pharmacologically relevant biotargets than the simple docking energy vector.

Keywords

in silico, multiple docking, energy spectrum, ligand affinity, bio-target, multi-dimensional metric, ANOVA, discriminant analysis

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