Clc-db:一种开源的在线基因库,包含了奇拉连接体和催化剂
Gufeng Yu1,2, Kaiwen Yu1, Xi Wang1,3
1Shanghai Key Laboratory for Molecular Engineering of Chiral Drugs, Frontiers Science Center for Transformative Molecules, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
Journal of cheminformatics
|April 4, 2025
概括
性联体和催化剂数据库 (CLC-DB) 是一个新的开源资源,用于性联体和催化剂. 它通过提供精心策划的数据和计算工具来加速非对称催化研究.
科学领域:
- 有机化学 有机化学
- 不对称的催化剂.
- 计算化学是一种计算化学.
背景情况:
- 合联体和催化剂对于不对称催化是至关重要的,但实验设计是缓慢而复杂的.
- 包括机器学习在内的计算方法显示出加速催化剂设计的前景,但面临着数据稀缺性和准确性问题.
研究的目的:
- 介绍Chiral Ligand和催化剂数据库 (CLC-DB),这是第一个开源的,关于奇拉联体和催化剂的全面数据库.
- 为非对称催化剂的研究人员提供一个有价值的资源,解决传统方法和计算方法的局限性.
主要方法:
- 开发了Chiral Ligand和催化剂数据库 (CLC-DB),其中包含32个类别的1861个分子.
- 每个条目的注释包括34种精选信息,专家验证和链接到权威的化学数据库.
- 整合了一个用户友好的界面,具有单个/批次搜索功能和在线分子聚类工具.
主要成果:
- CLC-DB提供了一个丰富的数据集,包括1861个带有广泛注释的奇拉分子.
- 数据库提供了高效的搜索和计算分析工具,包括分子聚类.
- 所有数据都可以免费访问和下载在https://compbio.sjtu.edu.cn/services/clc-db.
结论:
- 通过提供可访问和全面的资源,CLC-DB显著推进了非对称催化剂领域.
- 该数据库通过集成的数据和计算工具,促进了快速发现和优化奇拉连接体和催化剂.
- CLC-DB的开源性质和自由可用的数据促进了有机化学和相关学科的更广泛的研究和应用.
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