Modern Aspects of Drugs Creation Based on QuS-Program Development.

      Аннотация: Scientists of the ZNU Chemistry Department have developed a new software called QuS (abbrv. for QSAR Server), that is designed to integrate and coordinate the work of other software that performs certain stages of QSAR-analysis. QuS is defined by the application of the concept of in silico latest chemometric technologies for drug search. The formation of databases plays a vital role in revealling the laws of SAR / QSAR. The database is a new and necessary connection in solving the problem of predicting the biological activity and toxicity of chemical compounds. Various quinoline derivatives are used as synthons in organic synthesis and molecular design, as well as effective biologically active compounds. In addition, for a significant number of biologically active derivatives of nitrogen-containing heterocycles, there are limited or no systematic studies of "structure-activity-toxicity", which was the main reason for studying the quinoline derivatives' databases, finding descriptors of their structure which are important for QSAR models as systems for assessing the biological effects of compounds and obtaining promising lead-compounds

Ключевые слова: biological activity, Biologically Active Substance, Short Form of QSAR Server, Quinoline derivatives, quinoline derivatives toxicity, molecular docking of quinoline derivatives