A Mini Review on Computer-Aided Drug Design

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DOI: https://doi.org/10.63345/ijre.v14.i12.6

Amal Das^a

Tonmoy Doley^b

Pubalee Sarmah^b*

Department of Chemistry, Guwahati College,

 Guwahati, 781021, Assam, India^a

Department of Chemistry, Royal Global University,

 Guwahati-781035, Assam, India^b

*Correspondence: psarmah2007@gmail.com

ABSTRACT

Computer-Aided Drug Design (CADD) has significantly revolutionized the pharmaceutical industry; expedite the design and development of drugs. This paper reviews a range of methods from computer-aided drug design such as molecular docking, molecular dynamics simulation, and quantitative structure activity relationship (QSAR) modeling. Herein, we additionally discussed the application of artificial intelligence (AI) and machine learning (ML) in CADD, its real-world operationalization, and its predicted future. The identification of a new set of pharmaceuticals was aided through AI powered predictive models which completely shifted the traditional approach that previously relied on extensive testing. In addition, the sharing of knowledge through the collaboration of different fields and the use of freely accessible databases speed up the rate of drug development. Even though there are still concerns on the level of computation and the reliability of the data, the continuous progression of computational chemistry, AI, and bioinformatics in tandem is very promising for the future.

KEYWORDS

Computer-Aided Drug Design, Molecular Docking, AI in Drug Discovery, QSAR, Molecular Dynamics

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