Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
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DOI：
10.1021/jm049092j
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发表时间：
2005-04-07
影响因子：
7.3
通讯作者：
Bertrand, HO
中科院分区：
文献类型：
--
作者：
Triballeau, N;Acher, F;Bertrand, HO
“受试者操作特征”（ROC）曲线方法是一种公认的指标，用作评估给定测试区分两个群体的能力的客观方法。这有助于在许多领域做出决策，其中错误的判断可能会产生严重后果，包括临床诊断，公共安全，旅行安全和经济战略。当虚拟筛选用于加速药物研究中的药物发现过程时，在体外评估之前选择或丢弃分子时做出正确的决定至关重要。ROC曲线方法同时表征了虚拟筛选工作流程选择活性分子的能力和丢弃非活性分子的能力，非常适合这一关键决策门。作为一个案例研究，第一个虚拟的筛选工作流程集中在代谢型谷氨酸受体亚型4（mGlu4R）激动剂在这里报道。在38种选择和体外测试的化合物中，有6种显示出对该治疗目标具有激动剂活性。
The "receiver operating characteristic" (ROC) curve method is a well-recognized metric used as an objective way to evaluate the ability of a given test to discriminate between two populations. This facilitates decision-making in a plethora of fields in which a wrong judgment may have serious consequences including clinical diagnosis, public safety, travel security, and economic strategies. When virtual screening is used to speed-up the drug discovery process in pharmaceutical research, taking the right decision upon selecting or discarding a molecule prior to in vitro evaluation is of paramount importance. Characterizing both the ability of a virtual screening workflow to select active molecules and the ability to discard inactive ones, the ROC curve approach is well suited for this critical decision gate. As a case study, the first virtual screening workflow focused on metabotropic glutamate receptor subtype 4 (mGlu4R) agonists is reported here. Six compounds out of 38 selected and tested in vitro were shown to have agonist activity on this target of therapeutic interest.