Applications of Virtual Screening in the search of new antiepileptic drugs. Potential application in drug repurposing

ALAN TALEVI

Eilat

Otro; 4th Eilat International Educational Course: Pharmacological Treatment of Epilepsy; 2011

The International League Against Epilepsy – Comission of European Affairs y The Hebrew University of Jerusalem

We present results of the application of ligand-based 2D virtual screening in the search of novel antiepileptic agents. The development and application of a 2D discriminant function and 2D ADME filters for the identification of new, bioavailable anticonvulsants active in the MES test is discussed, as well as combined 2D and 3D (pharmacophore-based) methodologies. Results include identification of propyl and methylparaben and acesulfame anticonvulsant activity, among others. In the light of these results, we will also briefly discuss the potential of in silico technologies to provide a rational basis for drug repurposing.