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Information × Registration Number 0226U002316, (0123U102102) , R & D reports Title Expanding the synthetically accessible chemical space of organic compounds for the purpose of the new drugs creation. popup.stage_title Аналіз місця нових бібліотек сполук в сучасному хімічному просторі. Створення «ідеального» мільйона сполук для використання у ранніх етапах пошуку лікарських засобів. Head Riabukhin Serhii V., Доктор хімічних наук Registration Date 13-02-2026 Organization Taras Shevchenko National University of Kyiv popup.description1 The aim of the project is to expand the synthetically accessible chemical space of organic compounds for the needs of high-throughput screening at the early stages of the new drugs development. The expansion is carried out by filling the so-called "white spots" appearing in the process of analysis with the help of chemoinformatic tools. This will enable us to select an "ideal" million compounds from the existing chemical space, which is a crucial factor for conducting high-quality high-throughput screening, as well as significantly increase the search efficiency for new pharmaceutical substances. popup.description2 The novelty of our research lies in the absence of an “ideal” one-million-compound collection available, which is critical for high-throughput screening and would significantly increase the efficiency of the initial “blind” screening process. The goal is to expand the synthetically accessible chemical space for the needs of high-throughput screening on the early stage drug discovery by filling in the so-called “white spots” that arise during chemoinformatics analysis. This will open a possibility to select from the existing chemical space the “ideal” million of examples, which is critical for high-throughput screening, and will help significantly accelerate and increase the efficiency of the finding of new drugs at the early stages. The main tasks are: to analyze the existing chemical space of commercially available chemical compounds for high-throughput screening; to present the existing database in the form of a set of starting reagents (building blocks) and reactions and rules for their combinations leading to the final compounds. To find the possibility of inversely partitioning the chemical space into such sets according to certain criteria; to structurally identify gaps in the chemical space that need to be filled, to create validated libraries of compounds to expand the chemical space; to create a potentially accessible “ideal” million screening compounds. The main idea is to combine chemoinformatics approaches to search for new types of compounds that could close gaps in the existing chemical space of commercially available compounds for high-throughput screening. Product Description popup.authors Valeriia H. Makhankova Pavlo S. Nosyk Dmytro M. Volochnyuk Halyna P. Hrabchuk Yevhen M. Ostapchuk Olexandr Pashenko Andrii P. Mityuk Dmitry S. Granat Kostiantyn P. Melnykov popup.nrat_date 2026-02-13 Close