Quantitative analysis of "structure - anticancer activity" and rational molecular design of bi-functional VEGFR-2/HDAC-inhibitors

We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described. The advantages of utilizing this methodology, especially for the interpretation of QSAR/QSPR models, are presented in comparison to other fragmentary methods of molecular structure representation. The utility of SiRMS is demonstrated not only in the standard QSAR/QSPR applications, but also for mixtures, polymers, materials, and other complex systems. In addition to many different types of biological activity (antiviral, antimicrobial, antitumor, psychotropic, analgesic, etc.), toxicity and bioavailability, the review examines the simulation of important properties, such as water solubility, lipophilicity, as well as luminescence, and thermodynamic properties (melting and boiling temperatures, critical parameters, etc.). This review focuses on the stereochemical description of molecules within the simplex approach and details the possibilities of universal molecular stereo-analysis and stereochemical configuration description, along with stereo-isomerization mechanism and molecular fragment “topography” identification.

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Simplex representation of molecular structure as universal QSAR/QSPR tool

Кузьмин

Artemenko

Ognichenko

et al. 2021

Struct Chem

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Quantitative analysis of "structure - anticancer activity" and rational molecular design of bi-functional VEGFR-2/HDAC-inhibitors

Abstract: The work was supported by Ministry of science and higher education of the Russian Federation (agreement No. 075-11-2018-172 of 03.12.18). Unique project ID RFMEFI62418X0051.

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Simplex representation of molecular structure as universal QSAR/QSPR tool

Simplex representation of molecular structure as universal QSAR/QSPR tool

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