Research Progress of Artificial Intelligence and Molecular Simulation in Drug Design
10.3870/j.issn.1004-0781.2024.01.013
- VernacularTitle:人工智能与分子模拟在药物设计中的研究进展
- Author:
Minquan ZHANG
1
;
Mingcheng GONG
;
Zekai CHEN
;
Zhenhua CHEN
;
Liangliang ZHOU
Author Information
1. 江西科技师范大学药学院,江西省药物分子设计与评价重点实验室,南昌 330013
- Keywords:
Molecular simulation;
Artificial intelligence;
Drug carriers;
Drug design
- From:
Herald of Medicine
2024;43(1):78-84
- CountryChina
- Language:Chinese
-
Abstract:
With the deepening of modern drug research,traditional computer simulation can not meet the needs of future drug design experiments.As a classic technology of standard computer simulation,molecular simulation can construct and analyze complex molecular models to study the dynamic processes of molecular motion.However,the simulation results are easy to be affected by human factors.In recent years,the integration of artificial intelligence and molecular simulation has become a new method of drug design research.Artificial intelligence technology uses big data to screen out the corresponding compounds for molecular simulation and feedback on the simulation results to the artificial intelligence system to optimize the artificial neural network.The combination of artificial intelligence and molecular simulation technology improves the efficiency of drug design research,reduces the influence of human factors on simulation results,and increases the credibility of simulation results.In this review,we summarized the progress of artificial intelligence and molecular simulation technology in drug design to provide a reference for the change from computer assisted drug design(CADD)to artificial intelligence-aided drug design(AIDD)in future pharmaceutical development.
