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Introducing a new category of activity cliffs combining different compound similarity criteria
RSC Medicinal Chemistry ( IF 4.1 ) Pub Date : 2020/01/07 , DOI: 10.1039/c9md00463g Huabin Hu 1, 2, 3, 4, 5 , Jürgen Bajorath 1, 2, 3, 4, 5
RSC Medicinal Chemistry ( IF 4.1 ) Pub Date : 2020/01/07 , DOI: 10.1039/c9md00463g Huabin Hu 1, 2, 3, 4, 5 , Jürgen Bajorath 1, 2, 3, 4, 5
Affiliation
Activity cliffs (ACs) are pairs of structurally similar or analogous active compounds with large differences in potency against the same target. For identifying and analyzing ACs, similarity and potency difference criteria must be determined and consistently applied. This can be done in various ways, leading to different types of ACs. In this work, we introduce a new category of ACs by combining different similarity criteria, including the formation of matched molecular pairs and structural isomer relationships. A systematic computational search identified such ACs in compounds with activity against a variety of targets. In addition to other ACs exclusively formed by structural isomers, the newly introduced category of ACs is rich in structure–activity relationship (SAR) information, straightforward to interpret from a chemical perspective, and further extends the current spectrum of ACs.
中文翻译:
引入一种新的活动悬崖,结合了不同的化合物相似性标准
活性悬崖(AC)是成对的结构相似或相似的活性化合物,对相同靶标的效能差异很大。为了识别和分析AC,必须确定相似性和效价差异标准并一致地应用。可以通过多种方式完成此操作,从而导致产生不同类型的AC。在这项工作中,我们通过组合不同的相似性标准(包括匹配的分子对的形成和结构异构体关系),引入了一种新型的AC。系统的计算搜索确定了化合物中的此类AC具有针对多种目标的活性。除了专门由结构异构体形成的其他AC以外,新引入的AC类别还具有丰富的结构-活性关系(SAR)信息,可以轻松地从化学角度进行解释,
更新日期:2020-02-13
中文翻译:
引入一种新的活动悬崖,结合了不同的化合物相似性标准
活性悬崖(AC)是成对的结构相似或相似的活性化合物,对相同靶标的效能差异很大。为了识别和分析AC,必须确定相似性和效价差异标准并一致地应用。可以通过多种方式完成此操作,从而导致产生不同类型的AC。在这项工作中,我们通过组合不同的相似性标准(包括匹配的分子对的形成和结构异构体关系),引入了一种新型的AC。系统的计算搜索确定了化合物中的此类AC具有针对多种目标的活性。除了专门由结构异构体形成的其他AC以外,新引入的AC类别还具有丰富的结构-活性关系(SAR)信息,可以轻松地从化学角度进行解释,