探索DrugCentral:从分子结构到临床效应
Liliana Halip1, Sorin Avram1, Ramona Curpan1
1Department of Computational Chemistry, "Coriolan Dragulescu" Institute of Chemistry, Timisoara, Romania.
Journal of computer-aided molecular design
|September 14, 2023
概括
药物中心是一个全面的在线药物数据库,支持药物发现和重新使用. 它提供了关于药物,标和临床信息的广泛数据,并为药物重定向候选人提供了新的分类方案.
科学领域:
- 药理学和化学信息学
- 药物发现和开发 药物发现和开发
- 计算生物学 计算生物学
背景情况:
- 药物中心是一个开放式的在线存储库,提供广泛的药物信息.
- 它整合了超过4950种药物的结构,物理化学和药理学数据.
- 该平台包括生物活性数据,作用机制目标和临床信息.
研究的目的:
- 将DrugCentral作为一种用于药物发现,开发和重新定位的多功能资源.
- 通过DrugCentral的实验确定数据来展示药物重新用途的用例.
- 根据知识产权和市场因素,引入药物重新用途分类方案.
主要方法:
- 来自多个数字来源的数据聚合与手动策划.
- 对人类作用机制目标的生物活性数据的分析,以确定活动值.
- 开发一种药物重新用途分类方案,包括知识产权和市场可访问性.
主要成果:
- 药物中心包含关于>4950种药物的数据,约20,000个生物活性点,724个MoA目标,>14,300种用途,27,000个禁忌和约340,000个不良事件.
- 建议使用一般活性值 (t = 6,或1μM) 来重新利用87%的药物对抗新目标.
- 基于水溶性的精细值 (t = 3 - logS) 已被建议用于logS < -3.
结论:
- 药物中心作为一个全面的制药参考,促进药物发现和重新定位.
- 确定的活动门和精细的经验公式有助于优先考虑药物重用候选人.
- 综合分类方案通过考虑商业可行性,提高了药物再利用计划的效率.
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