Hu Ye, de la Vega de León Antonio, Zhang Bijun, Bajorath Jürgen
Department of Life Science Informatics,B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, Germany.
F1000Res. 2014 Feb 4;3:36. doi: 10.12688/f1000research.3-36.v2. eCollection 2014.
Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the ChEMBL database (release 17) for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community.
匹配分子对（MMPs）在药物化学中被广泛用于研究包括生物活性在内的化合物性质变化，这些变化与明确的结构修饰相关。在此，我们描述了源自内部研究项目的三个基于MMP的数据集的最新版本。这些数据集包括活性悬崖、构效关系（SAR）转移系列以及基于逆合成规则的第二代MMPs。这些数据集的共同之处在于，它们源自ChEMBL数据库（第17版）中包含的化合物，这些化合物具有高可信度的活性数据。因此，与基于MMP的活性悬崖、SAR转移系列和逆合成MMPs相关的活性数据涵盖了当前药物靶点的整个范围。我们的数据集向科学界免费提供。
