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From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method
Molecular Informatics ( IF 3.6 ) Pub Date : 2020-04-13 , DOI: 10.1002/minf.202000046
Dimitar Yonchev 1 , Martin Vogt 1 , Jürgen Bajorath 1
Affiliation  

In medicinal chemistry, compound optimization largely depends on chemical knowledge, experience, and intuition, and progress in hit‐to‐lead and lead optimization projects is difficult to estimate. Accordingly, approaches are sought after that aid in assessing the odds of success with an optimization project and making decisions whether to continue or discontinue work on an analog series at a given stage. However, currently there are only very few approaches available that are capable of providing decision support. We introduce a computational methodology designed to combine the assessment of chemical saturation of analog series and structure‐activity relationship (SAR) progression. The current endpoint of these development efforts, the compound optimization monitor (COMO), further extends lead optimization diagnostics to compound design and activity prediction. Hence, COMO plays dual role in supporting lead optimization campaigns.

中文翻译:

从SAR诊断以复合设计:该化合物优化监视器(COMO)方法的发展年表

在药物化学,化合物优化很大程度上依赖于化学知识,经验和直觉,进步命中对铅及铅优化项目是难以估量的。因此,方法在与优化项目评估成功的几率,并在一定阶段上的模拟一系列决策是否继续或停止工作,援助追捧。然而,目前只有那些能够提供决策支持的可用很少的方法。我们引进旨在模拟系列和构效关系(SAR)进展的化学饱和度的评估相结合的计算方法。这些发展努力的当前端点,该化合物优化监视器(COMO)进一步延伸先导优化诊断,以化合物的设计和活动预测。因此,COMO在支持先导化合物优化活动的双重作用。
更新日期:2020-04-13
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