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Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4.

Nicolas Triballeau·Francine Acher·Isabelle Brabet·Jean-Philippe Pin·Hugues-Olivier Bertrand
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Abstract

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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Binding SitesDatabases, FactualDrug DesignModels, MolecularQuantitative Structure-Activity RelationshipROC CurveReceptors, Metabotropic GlutamateJournal ArticleResearch Support, Non-U.S. Gov't

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BibTeXRIS

Nicolas Triballeau, Francine Acher, Isabelle Brabet, Jean-Philippe Pin, Hugues-Olivier Bertrand. 2005-04-07. Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4.. https://doi.org/10.1021/jm049092j

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