The holistic integration of virtual screening in drug discovery

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During the past decade, virtual screening has come of age. In this article, Yusuf Tanrikulu, Bjorn Kruger and Ewgenij Proschak document the evolution and maturation of virtual screening from a rather exotic, stand-alone method toward a versatile hit and lead identification technology. Virtual screening campaigns have become fully integrated into drug discovery campaigns, evenly matched and complementary to high-throughput screening (HTS) methods.

Here, the authors propose a novel classification of virtual screening applications to help to monitor the advances in virtual screening and to support future improvement of computational hit and lead identification methods. Several relevant virtual screening studies from recent publications, in both academic and industrial settings, were selected to demonstrate the progress in this area. Furthermore, the authors identify challenges that lie ahead for the development of integrated virtual screening campaigns.

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