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Advances in the Applications of Bioinformatics and Chemoinformatics

Chemoinformatics involves integrating the principles of physical chemistry with computer-based and information science methodologies, commonly referred to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive chemistry issues, including applications to biology,...

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Autores principales: Raslan, Mohamed A., Raslan, Sara A., Shehata, Eslam M., Mahmoud, Amr S., Sabri, Nagwa A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384252/
https://www.ncbi.nlm.nih.gov/pubmed/37513961
http://dx.doi.org/10.3390/ph16071050
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author Raslan, Mohamed A.
Raslan, Sara A.
Shehata, Eslam M.
Mahmoud, Amr S.
Sabri, Nagwa A.
author_facet Raslan, Mohamed A.
Raslan, Sara A.
Shehata, Eslam M.
Mahmoud, Amr S.
Sabri, Nagwa A.
author_sort Raslan, Mohamed A.
collection PubMed
description Chemoinformatics involves integrating the principles of physical chemistry with computer-based and information science methodologies, commonly referred to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas. On the other hand, the incorporation of machine learning has been considered of high importance in the field of drug design, enabling the extraction of chemical data from enormous compound databases to develop drugs endowed with significant biological features. The present review discusses the field of cheminformatics and proposes the use of virtual chemical libraries in virtual screening methods to increase the probability of discovering novel hit chemicals. The virtual libraries address the need to increase the quality of the compounds as well as discover promising ones. On the other hand, various applications of bioinformatics in disease classification, diagnosis, and identification of multidrug-resistant organisms were discussed. The use of ensemble models and brute-force feature selection methodology has resulted in high accuracy rates for heart disease and COVID-19 diagnosis, along with the role of special formulations for targeting meningitis and Alzheimer’s disease. Additionally, the correlation between genomic variations and disease states such as obesity and chronic progressive external ophthalmoplegia, the investigation of the antibacterial activity of pyrazole and benzimidazole-based compounds against resistant microorganisms, and its applications in chemoinformatics for the prediction of drug properties and toxicity—all the previously mentioned—were presented in the current review.
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spelling pubmed-103842522023-07-30 Advances in the Applications of Bioinformatics and Chemoinformatics Raslan, Mohamed A. Raslan, Sara A. Shehata, Eslam M. Mahmoud, Amr S. Sabri, Nagwa A. Pharmaceuticals (Basel) Review Chemoinformatics involves integrating the principles of physical chemistry with computer-based and information science methodologies, commonly referred to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas. On the other hand, the incorporation of machine learning has been considered of high importance in the field of drug design, enabling the extraction of chemical data from enormous compound databases to develop drugs endowed with significant biological features. The present review discusses the field of cheminformatics and proposes the use of virtual chemical libraries in virtual screening methods to increase the probability of discovering novel hit chemicals. The virtual libraries address the need to increase the quality of the compounds as well as discover promising ones. On the other hand, various applications of bioinformatics in disease classification, diagnosis, and identification of multidrug-resistant organisms were discussed. The use of ensemble models and brute-force feature selection methodology has resulted in high accuracy rates for heart disease and COVID-19 diagnosis, along with the role of special formulations for targeting meningitis and Alzheimer’s disease. Additionally, the correlation between genomic variations and disease states such as obesity and chronic progressive external ophthalmoplegia, the investigation of the antibacterial activity of pyrazole and benzimidazole-based compounds against resistant microorganisms, and its applications in chemoinformatics for the prediction of drug properties and toxicity—all the previously mentioned—were presented in the current review. MDPI 2023-07-24 /pmc/articles/PMC10384252/ /pubmed/37513961 http://dx.doi.org/10.3390/ph16071050 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Raslan, Mohamed A.
Raslan, Sara A.
Shehata, Eslam M.
Mahmoud, Amr S.
Sabri, Nagwa A.
Advances in the Applications of Bioinformatics and Chemoinformatics
title Advances in the Applications of Bioinformatics and Chemoinformatics
title_full Advances in the Applications of Bioinformatics and Chemoinformatics
title_fullStr Advances in the Applications of Bioinformatics and Chemoinformatics
title_full_unstemmed Advances in the Applications of Bioinformatics and Chemoinformatics
title_short Advances in the Applications of Bioinformatics and Chemoinformatics
title_sort advances in the applications of bioinformatics and chemoinformatics
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384252/
https://www.ncbi.nlm.nih.gov/pubmed/37513961
http://dx.doi.org/10.3390/ph16071050
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