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Quantum mechanics implementation in drug-design workflows: does it really help?

The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the moti...

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Detalles Bibliográficos
Autores principales: Arodola, Olayide A, Soliman, Mahmoud ES
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Dove Medical Press 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5587087/
https://www.ncbi.nlm.nih.gov/pubmed/28919707
http://dx.doi.org/10.2147/DDDT.S126344
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author Arodola, Olayide A
Soliman, Mahmoud ES
author_facet Arodola, Olayide A
Soliman, Mahmoud ES
author_sort Arodola, Olayide A
collection PubMed
description The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry. However, the complexity of many protein–ligand interactions challenges the accuracy and efficiency of the commonly used empirical methods. The usefulness of quantum mechanics (QM) in drug–protein interaction cannot be overemphasized; however, this approach has little significance in some empirical methods. In this review, we discuss recent developments in, and application of, QM to medically relevant biomolecules. We critically discuss the different types of QM-based methods and their proposed application to incorporating them into drug-design and -discovery workflows while trying to answer a critical question: are QM-based methods of real help in drug-design and -discovery research and industry?
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spelling pubmed-55870872017-09-15 Quantum mechanics implementation in drug-design workflows: does it really help? Arodola, Olayide A Soliman, Mahmoud ES Drug Des Devel Ther Review The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry. However, the complexity of many protein–ligand interactions challenges the accuracy and efficiency of the commonly used empirical methods. The usefulness of quantum mechanics (QM) in drug–protein interaction cannot be overemphasized; however, this approach has little significance in some empirical methods. In this review, we discuss recent developments in, and application of, QM to medically relevant biomolecules. We critically discuss the different types of QM-based methods and their proposed application to incorporating them into drug-design and -discovery workflows while trying to answer a critical question: are QM-based methods of real help in drug-design and -discovery research and industry? Dove Medical Press 2017-08-31 /pmc/articles/PMC5587087/ /pubmed/28919707 http://dx.doi.org/10.2147/DDDT.S126344 Text en © 2017 Arodola and Soliman. This work is published and licensed by Dove Medical Press Limited The full terms of this license are available at https://www.dovepress.com/terms.php and incorporate the Creative Commons Attribution – Non Commercial (unported, v3.0) License (http://creativecommons.org/licenses/by-nc/3.0/). By accessing the work you hereby accept the Terms. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed.
spellingShingle Review
Arodola, Olayide A
Soliman, Mahmoud ES
Quantum mechanics implementation in drug-design workflows: does it really help?
title Quantum mechanics implementation in drug-design workflows: does it really help?
title_full Quantum mechanics implementation in drug-design workflows: does it really help?
title_fullStr Quantum mechanics implementation in drug-design workflows: does it really help?
title_full_unstemmed Quantum mechanics implementation in drug-design workflows: does it really help?
title_short Quantum mechanics implementation in drug-design workflows: does it really help?
title_sort quantum mechanics implementation in drug-design workflows: does it really help?
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5587087/
https://www.ncbi.nlm.nih.gov/pubmed/28919707
http://dx.doi.org/10.2147/DDDT.S126344
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