马来西亚自然产品数据库:马来西亚自然化合物的结构存储库
Khai-Lin Hew1, Chze-Yin Tan1, Yeun-Mun Choo1
1Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur, Malaysia.
Chemistry & biodiversity
|June 16, 2025
概括
马来西亚天然产品 (MyNP) 数据库提供了1999种来自马来西亚的独特天然产品,有助于药物发现. 它包括符合Lipinski的类似药物的化合物.
科学领域:
- 自然产品研究自然产品研究
- 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:
- 马来西亚自然产品 (MyNP) 数据库汇编了马来西亚的自然产品结构.
- 它支持自然产品研究,药物发现和化学信息学应用.
研究的目的:
- 创建一个专门的马来西亚天然产品数据库.
- 通过精心策划的数据来促进计算分析和药物发现.
主要方法:
- 从SciFinder收集数据,并手动策划出版物.
- 包括分子描述符,物理化学性质和安全参数.
- 使用Lipinski的五项规则和安全标准识别类似药物的结构.
主要成果:
- MyNP数据库包含1999年独特的自然产品结构.
- 类,类和黄类是最丰富的化学类.
- 确定了730种符合安全标准的类似药物结构.
结论:
- MyNP为生物多样性驱动的研究和化学信息学提供了一个区域专注的数据集.
- 离线可访问性和结构化数据使其对结构-活动关系研究和选非常有价值.
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