Complexity Quantification and Comparison of Two Commercially Available Anti-Coagulants

J Marczyk
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J Marczyk: Ontonix S.r.l. Como, Italy

Biomedical Journal of Scientific & Technical Research, 2023, vol. 49, issue 2, 40386-40390

Abstract: One of the goals of contemporary AI-driven drug design is to predict physiochemical properties of molecules from their structures. Based on atomic trajectories obtained via Molecular Dynamics simulations, QCM (Quantitative Complexity Management) technology has been utilized to measure and compare the complexity of the molecules of two commercially available and widely used anti-coagulants with very similar side effects. It has been found that the dynamics of one of the two molecules to be significantly more complex. Also, the way information content is distributed in the molecules is quite different. QCM allows to measure how much information is encoded in the structure of a given molecule (small molecule drugs, proteins) as well as a measure of its structural robustness. It is hypothesized that molecular complexity may be a proxy of certain physiochemical properties of drugs, such as toxicity, helping in removal of non-promising compounds at an early stage of drug development.

Keywords: Journals on Medical Drug and Therapeutics; Journals on Emergency Medicine; Physical Medicine and Rehabilitation; Journals on Infectious Diseases Addiction Science and Clinical Pathology; Open Access Clinical and Medical Journal; Journals on Biomedical Science; List of Open Access Medical Journal; Journals on Biomedical Engineering; Open Access Medical Journal; Biomedical Science Articles; Journal of Scientific and Technical Research (search for similar items in EconPapers)
Date: 2023
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Persistent link: https://EconPapers.repec.org/RePEc:abf:journl:v:49:y:2023:i:2:p:40386-40390

DOI: 10.26717/BJSTR.2023.49.007765

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