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Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review

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Abstract

Artificial intelligence (AI) renders cutting-edge applications in diverse sectors of society. Due to substantial progress in high-performance computing, the development of superior algorithms, and the accumulation of huge biological and chemical data, computer-assisted drug design technology is playing a key role in drug discovery with its advantages of high efficiency, fast speed, and low cost. Over recent years, due to continuous progress in machine learning (ML) algorithms, AI has been extensively employed in various drug discovery stages. Very recently, drug design and discovery have entered the big data era. ML algorithms have progressively developed into a deep learning technique with potent generalization capability and more effectual big data handling, which further promotes the integration of AI technology and computer-assisted drug discovery technology, hence accelerating the design and discovery of the newest drugs. This review mainly summarizes the application progression of AI technology in the drug discovery process, and explores and compares its advantages over conventional methods. The challenges and limitations of AI in drug design and discovery have also been discussed.

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Acknowledgements

Dr. M.K. Goshisht extends his appreciation to the Principal (Dr. T.R. Ratre) of Government College Tokapal, Bastar, Chhattisgarh, for providing support while writing this work.

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  1. Department of Chemistry, Guru Nanak Dev University, Amritsar, Punjab, 143005, India

    Neetu Tripathi

  2. Department of Chemistry, Government College Tokapal, Bastar, Chhattisgarh, 494442, India

    Manoj Kumar Goshisht

  3. Department of Computer Science, Govt. Kaktiya P.G. College, Jagdalpur, Chhattisgarh, 494001, India

    Sanat Kumar Sahu

  4. Department of Chemistry, Guru Ghasidas University, Bilaspur, Chhattisgarh, 495009, India

    Charu Arora

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Tripathi, N., Goshisht, M.K., Sahu, S.K. et al. Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review. Mol Divers 25, 1643–1664 (2021). https://doi.org/10.1007/s11030-021-10237-z

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