GEP-DNN4Mol:基于深度神经网络和基因表达编程的自动化学分子设计
Wen Zheng1, Zhongji Li1, Yuanyuan Chen1
1Guangxi Key Lab of Human-Machine Interaction and Intelligent Decision, Nanning Normal University, Nanning, 530001 China.
Health information science and systems
|March 27, 2025
概括
我们开发了GEP-DNN4Mol,这是一种用于分子设计的新方法,可以产生具有所需性质的多种分子. 这种方法增强了化学勘探,在有效性,新性和多样性方面超过了现有的方法.
科学领域:
- 计算化学计算化学
- 化学信息学 化学信息学
- 药物发现 药物发现 药物发现
背景情况:
- 分子反向设计对于发现新型化合物至关重要.
- 目前的方法往往缺乏足够多样化的生成分子.
- 高效地探索广的化学空间仍然是一个挑战.
研究的目的:
- 引入GEP-DNN4Mol,一种产生具有特定性质的多种分子的方法.
- 改进分子设计中化学空间的探索.
- 为了解决现有的分子生成技术中发现的多样性的局限性.
主要方法:
- 利用基因表达编程 (GEP) 作为分子结构的核心生成器.
- 采用深度神经网络 (DNN) 作为评估器,以指导基于分子特征的GEP更新.
- 整合SMILES和SELFIES分子表示,以提高兼容性和表达力.
主要成果:
- 与最先进的方法相比,GEP-DNN4Mol表现出优越的性能.
- 在生成的分子中实现了更高的有效性,新性和多样性.
- 在探索大型化学空间方面展示了提高效率.
结论:
- GEP-DNN4Mol为分子反向设计提供了一种强大的新方法.
- 该方法有效地平衡了分子性质优化与多样性.
- 这项工作推进了计算分子设计和发现领域.
相关概念视频
01:16Non-equilibrium in the Cell
4.1K
An important concept in studying metabolism and energy is that of chemical equilibrium. Most chemical reactions are reversible. They can proceed in both directions, releasing energy into their environment in one direction, and absorbing it from the environment in the other direction. The same is true for the chemical reactions involved in cell metabolism, such as the breaking down and building up of proteins into and from individual amino acids, respectively. Reactants within a closed system...
4.1K
02:55Synthetic Biology
4.7K
Synthetic biology is an interdisciplinary science that involves using principles from disciplines such as engineering, molecular biology, cell biology, and systems biology. It involves remodeling existing organisms from nature or constructing completely new synthetic organisms for applications such as protein or enzyme production, bioremediation, value-added macromolecule production, and the addition of desirable traits to crops, to name a few.
Golden rice
Golden rice is a genetically modified...
Golden rice
Golden rice is a genetically modified...
4.7K