Abstract:
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.
