Authors: Kuzmin S., Artemenko O., Ohnychenko L. et al.

Editors: Kuzmin V.

Summary: The book is devoted to the description of the general concept of the method of simplex representation of molecular structure (SiRMS), its varieties. 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. 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 etc.), toxicity and bioavailability, the review examines the simulation of important properties, such as water solubility, lipophilicity, and flotation, as well as luminescence, surface-active, and thermodynamic properties (melting and boiling temperatures, critical parameters, etc.). This book focuses on the stereochemical description of molecules within the simplex approach and details the possibilities of universal molecular stereo-analysis, stereochemical configuration description, along with stereo-isomerization mechanism and molecular fragment «topography» identification.

ISBN 978-620-5-51758-1

Responsible institutions: O.V. Bogatsky Physico-Chemical Institute of NAS of Ukraine

Published: Chisinau, Moldova : Lambert Academic Publishing

Size in pages: 101