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Rationalizing Promiscuity Cliffs
ChemMedChem ( IF 3.6 ) Pub Date : 2017-11-06 , DOI: 10.1002/cmdc.201700535
Dilyana Dimova 1 , Jürgen Bajorath 1
Affiliation  

Compound promiscuity can be viewed in different ways. We distinguish “bad” promiscuity resulting from chemical liabilities, nonspecific binding, or assay artifacts, from “good” promiscuity representing true multitarget activities. Investigating multitarget activities of small molecules is scientifically stimulating and therapeutically relevant. To better understand the molecular basis of multitarget activities, structure‐promiscuity relationships (SPRs) are explored. For this purpose, “promiscuity cliffs” (PCs) have been introduced, which can be rationalized as an extension of the activity cliff (AC) concept. A PC is defined as a pair of structural analogues that are active against different numbers of targets (given a difference threshold). As discussed herein PCs frequently capture surprising SPRs and encode many experimentally testable hypotheses.

中文翻译:

合理化滥交悬崖

复合滥交可以用不同的方式看待。我们将由化学责任,非特异性结合或分析伪影导致的“不良”混杂与代表真正的多靶标活动的“良好”混杂区分开来。研究小分子的多靶标活性在科学上是刺激性的,并且在治疗上具有相关性。为了更好地理解多靶标活动的分子基础,探索了结构-混杂关系(SPR)。为此,引入了“滥交悬崖”(PC),可以将其合理化为活动悬崖(AC)概念的扩展。PC被定义为对不同数量的目标(具有不同的阈值)具有活性的一对结构类似物。
更新日期:2017-11-06
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