采矿医学上相关的生物还原基质,灵感来自基于基的药物设计
Alexander J Rago1, Ioanna Zoi1, Jackson A Gartman1
1AbbVie, Inc., North Chicago, Illinois 60064, United States.
这项研究引入了一种新的,具有成本效益的方法,使用药物设计原则来预测和扩展生物催化生物还原基质. 它有效地选了超过8000个子,加速了医学相关化合物的发现.
科学领域:
- 生物催化剂是一种生物催化剂.
- 药用化学 医学化学
- 计算化学计算化学
背景情况:
- 生物催化转化通常需要酶结构或广泛的实验.
- 扩大生物减少的基质范围,就像胡卜介导的过程一样,对于发现新的候选药物至关重要.
- 目前用于识别合适基质的方法通常是耗时和劳动密集的.
研究的目的:
- 开发一种实用的,具有成本效益的方法,可以在没有先前的酶结构信息的情况下预测生物催化生物还原基质.
- 扩大胡卜介导生物还原的基质范围,以识别新的,医学上相关的子.
- 为生物催化剂查利用基于联体的药物设计原则.
主要方法:
- 文献数据分析和制药和反应性预测模型的构建.
- 一个虚拟图书馆的选超过8000个含有常见的药物发现异循环 (N,O,S) 和功能组.
- 预测基质的实验验证,以确认扩大生物还原范围.
主要成果:
- 成功扩大了胡卜中介生物还原的基质范围.
- 已识别和验证的适用于生物催化转化的新型基质.
- 开发了可有效选大型子库的预测模型.
结论:
- 药物化学原理可以有效地解决一般的生物催化挑战,例如基质范围预测.
- 开发的选工作流程为评估生物还原基质节省了时间,劳动力和成本.
- 公共可用的模型和简单的工作流程促进了生物催化在药物化学中的应用.
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