Raslan, M.A.; Raslan, S.A.; Shehata, E.M.; Mahmoud, A.S.; Sabri, N.A. Advances in the Applications of Bioinformatics and Chemoinformatics. Pharmaceuticals2023, 16, 1050.
Raslan, M.A.; Raslan, S.A.; Shehata, E.M.; Mahmoud, A.S.; Sabri, N.A. Advances in the Applications of Bioinformatics and Chemoinformatics. Pharmaceuticals 2023, 16, 1050.
Raslan, M.A.; Raslan, S.A.; Shehata, E.M.; Mahmoud, A.S.; Sabri, N.A. Advances in the Applications of Bioinformatics and Chemoinformatics. Pharmaceuticals2023, 16, 1050.
Raslan, M.A.; Raslan, S.A.; Shehata, E.M.; Mahmoud, A.S.; Sabri, N.A. Advances in the Applications of Bioinformatics and Chemoinformatics. Pharmaceuticals 2023, 16, 1050.
Abstract
Chemoinformatics is the combination of physical chemistry theory with computer and information science techniques "in silico techniques" to a variety of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas. On the other hand, machine learning has become a vital tool for drug designers to mine chemical information from enormous compound databases in order to build medications with important biological features. In Egypt, chemoinformatics were used recently in different applications. For example; the development of new antimicrobial agents like tetracycline analog B (Iodocycline). Another area of application in bioinformatics included heart disease classification based on hybrid ensemble stacking technique. In the era of COVID-19, hybrid approach for COVID-19 detection from chest radiography was applied. Furthermore, bio/chemoinformatics methods were used to compare antimicrobial medications in order to choose an effective nose-to-brain formulation targeting meningitis infection by using differences in the drugs' primary structural, topological, and electronic characteristics. An example for this included cefotaxime and ceftriaxone that were examined at three levels: at formulation level, by comparing the loading in gelatin and tripalmitin matrices as basis for the production of nanoparticulate systems, at biopharmaceutical level, through interaction with mucin and the P-gp efflux pumps, and at therapeutic level, through studying the interaction with S. pneumoniae bacterial receptors.
Chemistry and Materials Science, Medicinal Chemistry
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