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Virtual Screening Workflow Development Guided by the-ROC

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发表于 2018-8-5 10:54:50 | 显示全部楼层 |阅读模式
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.




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