Research progress of the screening and generation of lead compounds based on artificial intelligence model

GU Zhihao; GUO Wenhao; YAO Hequan; LI Xuanyi; LIN Kejiang

doi:10.11665/j.issn.1000-5048.2023042201

Journal of China Pharmaceutical University > 2023 > 54(3): 294-304. > DOI: 10.11665/j.issn.1000-5048.2023042201

GU Zhihao, GUO Wenhao, YAO Hequan, LI Xuanyi, LIN Kejiang. Research progress of the screening and generation of lead compounds based on artificial intelligence model[J]. Journal of China Pharmaceutical University, 2023, 54(3): 294-304. DOI: 10.11665/j.issn.1000-5048.2023042201

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Research progress of the screening and generation of lead compounds based on artificial intelligence model

Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing 211198, China

Funds: This study was supported by the National Natural Science Foundation of China (No. 81903439)

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Received Date: April 21, 2023
Revised Date: May 23, 2023

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Abstract

Abstract

Excellent lead compounds have a profound influence on drug development and can improve the success rate of product launch. It is expensive and time-consuming to discover lead compounds by traditional methods, yet artificial intelligence (AI) can discover good lead compounds efficiently.This article systematically summarizes the research progress of obtaining lead compounds through the screening and generation models of AI, classifies different models according to the type of information input, focuses on drug repurposing by screening model and multi-objective drug design by generation model, and discusses the development prospect of AI in the research field of lead compounds, aiming to provide new research ideas for the application of AI in lead compounds.
- artificial intelligence,
- lead compound,
- screening,
- generation

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References

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