Quantifying the chemical beauty of drugs.
Quantifying the chemical beauty of drugs.
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DOI：
10.1038/nchem.1243
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发表时间：
2012-01-24
期刊：
影响因子：
21.8
通讯作者：
中科院分区：
文献类型：
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作者：
在药物发现的早期阶段选择化合物时，药物液化是一个关键考虑。但是，用绝对术语对药物的评估并不能充分反映复合质量的全部光谱。更令人担忧的是，广泛使用的规则可能会无意间促进不良的分子财产通胀，因为它们允许侵犯符合规则的化合物对其边界的侵占。我们基于可取性的概念（QED）提出了一种药物液化度的度量。 QED的经验原理反映了分子特性的潜在分布。 QED是直观的，透明的，直接在许多实际设置中实现，并且可以通过其相对优点对化合物进行排名。我们通过将QED应用于分子靶标的可药用性评估问题来扩展QED的效用，通过优先考虑大量已发表的生物活性化合物。该措施还可以捕获药物化学中美学的抽象概念。
Druglikeness is a key consideration when selecting compounds during the early stages of drug discovery. However, evaluation of druglikeness in absolute terms does not adequately reflect the whole spectrum of compound quality. More worryingly, widely used rules may inadvertently foster undesirable molecular property inflation as they permit the encroachment of rule-compliant compounds toward their boundaries. We propose a measure of druglikeness based on the concept of desirability called Quantitative Estimate of Druglikeness (QED). The empirical rationale of QED reflects the underlying distribution of molecular properties. QED is intuitive, transparent, straightforward to implement in many practical settings and allows compounds to be ranked by their relative merit. We extend the utility of QED by applying it to the problem of molecular target druggability assessment by prioritizing a large set of published bioactive compounds. The measure may also capture the abstract notion of aesthetics in medicinal chemistry.
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影响因子：
5.6
作者：
Halgren, Thomas A.
通讯作者：
Halgren, Thomas A.
影响因子：
--
作者：
Cruz-Monteagudo, Maykel;Borges, Fernanda;Rosa Dominguez, Elena
通讯作者：
Rosa Dominguez, Elena
DOI：
10.1007/7355_2009_4
发表时间：
2010-01-01
期刊：
LEAD-SEEKING APPROACHES
影响因子：
--
作者：
Lipinski, Christopher A.
通讯作者：
Lipinski, Christopher A.
影响因子：
120.1
作者：
Leeson, Paul D.;Springthorpe, Brian
通讯作者：
Springthorpe, Brian
影响因子：
3
作者：
GHOSE, AK;CRIPPEN, GM
通讯作者：
CRIPPEN, GM