Virtual Screening Applications in the Search of Novel Antiepileptic Drug Candidates

Abstract

Virtual screening (VS) encompasses a wide spectrum of computational approaches oriented to prioritize which compounds from chemical libraries or repositories will be subjected to experimental in vitro and in vivo testing. VS can be broadly classifi ed into structure- and ligand-based approaches. Which VS methodology is preferable is highly dependent on the targeted system and the availability of experimental data and also on background considerations such as existing technical and economic resources. To the moment, VS has been underexplored for the discovery of new antiepileptic agents. In this chapter we discuss details on the general ligand-based procedures to undertake VS campaigns, with emphasis on some particular considerations for the case of antiepileptic drug development.