Deep learning-based de novo drug design: principles, tools and practice
10.16438/j.0513-4870.2022-1453
- VernacularTitle:基于深度学习的全新药物分子设计: 原理、工具与实践
- Author:
Tao SHEN
;
Dong-mei WANG
;
Song WU
;
Jian-dong JIANG
;
Jie XIA
- Publication Type:Research Article
- Keywords:
new drug research and development;
molecular informatics;
italic>de novo drug design;
artificial intelligence;
eep learning
- From:
Acta Pharmaceutica Sinica
2023;58(9):2610-2622
- CountryChina
- Language:Chinese
-
Abstract:
Design of structurally-novel drug molecules with deep learning can overcome the technical bottleneck of classical computer-aided drug design. It has become the frontier of new technique research on drug design, and has shown great potential in drug research and development practice. This review starts from the basic principles of deep learning-driven de novo drug design, goes on with the brief introduction to deep molecular generation techniques as well as computational tools and the analysis on representative successful cases, and eventually provides our perspective for future direction and application prospect about this technique. This review will provide ideas on new technique research and references for new drug research and development practice to which this technique is applied.
