title: Virtual screening in drug design.
abstract: 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.
authors.affiliation: Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University, West Lafayette, IN, USA.
authors.forename: Markus
authors.initials: M
authors.lastname: Lill
mesh_terms: D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011506:Proteins