Chemometric methods for research of biological activity of quinoline derivatives
Alexander Brazhko, Mikhail Zavgorodniy, Eugene Karpun, Elena Brazhko, Yanina Romanenko, Anna Bogdan · ScienceRise · 2019
An important characteristic of chemical compounds is their biological activity, since its presence may be the basis for the use of the substance for therapeutic purposes, or, conversely, limit the possibilities of its practical application due to the occurrence of side and toxic effects. Computer evaluation of the spectrum of biological activity makes it possible to determine the most promising areas for testing the pharmacological effects of specific substances and weed out potentially dangerous molecules in the early stages of research. Description of the structure of molecules of organic compounds is implemented in PASS using descriptors of atomic neighborhoods (Multilevel Neighborhoods of Atoms)