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Drug repurposing in silico screening platforms.
Mullins, Jonathan G L.
  • Mullins JGL; Genome and Structural Bioinformatics, Institute of Life Science, Swansea University Medical School, Singleton Park, Swansea SA2 8PP, U.K.
Biochem Soc Trans ; 50(2): 747-758, 2022 04 29.
Article in English | MEDLINE | ID: covidwho-1740494
ABSTRACT
Over the last decade, for the first time, substantial efforts have been directed at the development of dedicated in silico platforms for drug repurposing, including initiatives targeting cancers and conditions as diverse as cryptosporidiosis, dengue, dental caries, diabetes, herpes, lupus, malaria, tuberculosis and Covid-19 related respiratory disease. This review outlines some of the exciting advances in the specific applications of in silico approaches to the challenge of drug repurposing and focuses particularly on where these efforts have resulted in the development of generic platform technologies of broad value to researchers involved in programmatic drug repurposing work. Recent advances in molecular docking methodologies and validation approaches, and their combination with machine learning or deep learning approaches are continually enhancing the precision of repurposing efforts. The meaningful integration of better understanding of molecular mechanisms with molecular pathway data and knowledge of disease networks is widening the scope for discovery of repurposing opportunities. The power of Artificial Intelligence is being gainfully exploited to advance progress in an integrated science that extends from the sub-atomic to the whole system level. There are many promising emerging developments but there are remaining challenges to be overcome in the successful integration of the new advances in useful platforms. In conclusion, the essential component requirements for development of powerful and well optimised drug repurposing screening platforms are discussed.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Dental Caries / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal: Biochem Soc Trans Year: 2022 Document Type: Article Affiliation country: BST20200967

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Dental Caries / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal: Biochem Soc Trans Year: 2022 Document Type: Article Affiliation country: BST20200967