Abstract
A crucial direction in the progress of modern medical chemistry is the development and improvement of theoretical investigation methods of drugs mechanisms of action, predicting their activity, and virtual design of new drugs. This review describes the history of targeted search for biologically active compounds, current in silico approaches and tools used in the rational design of potential drugs, in particular the main computational strategies used in modern drug design are presented and outlines the main methodologies for implementing these strategies.
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Myrko, I., Chaban, T., Demchuk, Y., Drapak, Y., Chaban, I., Drapak, I., … Matiychuk, V. (2024). Current trends of chemoinformatics and computer chemistry in drug design: A review. Current Chemistry Letters, 13(1), 151–162. https://doi.org/10.5267/j.ccl.2023.8.001
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