The role of computational methods in the identification of bioactive compounds.


Computational methods play an ever increasing role in lead finding. A vast repertoire of molecular design and virtual screening methods emerged in the past two decades and are today routinely used. There is increasing awareness that there is no single best computational protocol and correspondingly there is a shift recommending the combination of… (More)
DOI: 10.1016/j.cbpa.2011.02.021