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Quantitative metrics for drug–target ligandability
Drug Discovery Today ( IF 7.4 ) Pub Date : 2018-03-06 , DOI: 10.1016/j.drudis.2018.02.015
Sinisa Vukovic 1 , David J Huggins 2
Affiliation  

Ligandability is a prerequisite for druggability and is a much easier concept to understand, model and predict because it does not depend on the complex pharmacodynamic and pharmacokinetic mechanisms in the human body. In this review, we consider a metric for quantifying ligandability from experimental data. We discuss ligandability in terms of the balance between effort and reward. The metric is evaluated for a standard set of well-studied drug targets – some traditionally considered to be ligandable and some regarded as difficult. We suggest that this metric should be used to systematically improve computational predictions of ligandability, which can then be applied to novel drug targets to predict their tractability.



中文翻译:

药物-靶标配体能力的定量指标

配位性是成药性的先决条件,是一个更容易理解、建模和预测的概念,因为它不依赖于人体内复杂的药效学和药代动力学机制。在这篇综述中,我们考虑了一种从实验数据中量化配体能力的指标。我们根据努力和奖励之间的平衡来讨论配体性。该指标针对一组经过充分研究的标准药物靶点进行评估——一些传统上被认为是可配体的,而另一些则被认为是困难的。我们建议应该使用该指标系统地改进配体能力的计算预测,然后将其应用于新的药物靶标以预测它们的易处理性。

更新日期:2018-03-06
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