一个奇拉指纹可以找到他们所有人
Markus Orsi1, Jean-Louis Reymond2
1Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland.
Journal of cheminformatics
|May 14, 2024
概括
一个新的性分子指纹,MAP4C,准确地解释了分子中的立体化学. 这一进步改善了虚拟选,并区分了各种化学结构的立体异构体,从药物到.
科学领域:
- 化学信息学和计算化学.
- 新型分子描述器的开发.
背景情况:
- 传统的分子指纹往往忽略了立体化学,这是奇拉分子的关键特征.
- 这种限制对于大型分子来说尤其有问题,这些分子往往是性的.
研究的目的:
- 引入MAP4C,一种旨在整合立体化学信息的性分子指纹.
- 评估MAP4C在分辨立体异构体方面的表现及其在虚拟查中的实用性.
主要方法:
- MAP4C是基于MinHashes的字符串,这些字符串代表了直径高达四键的圆形基结构对.
- 它包含了对立体中心的Cahn-Ingold-Prelog (CIP) 注释和对双键的cis-trans信息.
主要成果:
- 在非立体选择性虚拟查中,MAP4C表现略有改善,相比于无形指纹 (MAP4,ECFP,AP) 的性能.
- MAP4C有效地区分各种分子中的立体异构体,包括药物,天然产品和.
- 区分的程度与性变化的数量成比例,比结构异构体之间的差异要小.
结论:
- MAP4C是一种普遍适用的性分子指纹,能够处理不同分子类的立体化学.
- 它区分立体异构体的能力是前所未有的,为立体化学作为分子设计中的关键分子参数的整合铺平了道路.
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