Virtual screening strategies in drug discovery.

By Campbell McInnes. Current Opinion in Chemical Biology, 2007

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How researchers see this paper

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Principles of early drug discovery (2011, unknown): “This type of knowledge has given rise, more recently, to early discovery paradigms using pharmacophores and molecular modelling to conduct virtual screens of compound databases (McInnes, 2007).”
Virtual Screening with AutoDock: Theory and Practice (2010, background): “Today, virtual screening is widely used to predict the binding of a large database of ligands to a particular target, with the goal of identifying the most promising compounds from the database for further study [10,14-20].”
Virtual screening: an endless staircase? (2010, background): “Many virtual screening tools have proved their applicability, sometimes in elegant case studie”
Accounting for receptor flexibility and enhanced sampling methods in computer aided drug design (2013, background): “These methods have proved of great use (7) because of their speed and simplicity in setup, but suffer from numerous errors because they do not account well for entropy, water effects, or protein structural changes upon ligand binding (8).”