| Autor: |
Triballeau, N., Acher, F., Brabet, I., Pin, J.-P., Bertrand, H.-O. |
| Zdroj: |
Journal of Medicinal Chemistry; April 2005, Vol. 48 Issue: 7 p2534-2547, 14p |
| Abstrakt: |
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. |
| Databáze: |
Supplemental Index |
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