Virtual screening in drug design.

Markus Lill

Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University, West Lafayette, IN, USA.

Methods in molecular biology (Clifton, N.J.) 2013

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Virtual screening has become a standard tool in drug discovery to identify novel lead compounds that target a biomolecule of interest. I present several concepts in ligand-based and structure-based virtual screening and discuss some of the current shortcomings and new developments. I also highlight approaches that combine concepts from structure- and ligand-based design.