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Chinese Journal of Nature >

2025 , Vol. 47 >Issue 1: 1 - 10

DOI: https://doi.org/10.3969/j.issn.0253-9608.2025.01.001

Invited Special Paper

From computer-aided drug design to artificial intelligence-driven drug design

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  • School of Medicine, Shanghai University, Shanghai 200444, China

Received date: 2024-12-05

  Online published: 2025-02-20

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Abstract

The rapid advancement of computational science continues to drive innovation and create opportunities in the field of drug discovery. With the ongoing expansion of data in the life sciences and the iterative improvement of computational hardware, computational chemistry and cheminformatics have been indispensable tools for researchers in preclinical drug design. This article focuses on two key themes — computer-aided drug design (CADD) and artifificial intelligence-driven drug design (AIDD) — to provide a concise overview of the interdisciplinary exploration and innovation at the intersection of computational science and drug discovery, as well as the applications and progress related to preclinical small-molecule drug development.

Cite this article

BIAN Yuemin .

From computer-aided drug design to artificial intelligence-driven drug design
[J]. Chinese Journal of Nature, 2025 , 47(1) : 1 -10 . DOI: 10.3969/j.issn.0253-9608.2025.01.001

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