System analysis, data processing and analysis in the study of the synthesis of molecular systems

One of the urgent tasks of system analysis, data processing and analysis for studying the synthesis of molecular systems, their properties and compounds is considered. The importance of cooperation between different scientific disciplines is emphasized as an integrative approach to solving problems related to systems analysis. The combination of knowledge in the fields of chemistry, physics, computer science and biology provides effective tools for the study of complex molecular systems, which is important for various fields of science and technology. One of the most widespread methods of data processing in this field is chemoinformatics, combining knowledge from chemistry, computer science and statistics. Systems analysis in chemoinformatics is a transdisciplinary methodology combining the principles of systems analysis and chemoinformatics for the study and analysis of chemical data. The main purpose of systems analysis in chemoinformatics is to create models and algorithms for a deeper understanding of complex chemical systems and processes. This approach also makes it possible to improve understanding of the structure and functions of molecular systems, predict the properties of chemical compounds, develop new drugs, optimize the synthesis of chemical compounds and solve many other tasks. A new approach to the analysis and processing of quantum chemical calculations data is proposed. The features used in the process of modeling the synthesis of a complex molecular system are discussed. The necessity of automating the selection of parameters for modeling molecular interactions is emphasized. A solution to the problem of a complete enumeration of all interaction parameters based on production rules is given. The application of this approach and the formalized description of knowledge has significantly increased the speed of parameter selection in the study of the synthesis of molecular systems.