State-of-the-art in ligand-based virtual screening.

[1]  G. Bemis,et al.  The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.

[2]  Jürgen Bajorath,et al.  Integration of virtual and high-throughput screening , 2002, Nature Reviews Drug Discovery.

[3]  J. Bajorath,et al.  Identification of structurally diverse growth hormone secretagogue agonists by virtual screening and structure-activity relationship analysis of 2-formylaminoacetamide derivatives. , 2004, Journal of medicinal chemistry.

[4]  Xin Wen,et al.  BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities , 2006, Nucleic Acids Res..

[5]  G. Schneider,et al.  Virtual Screening for Selective Allosteric mGluR1 Antagonists and Structure–Activity Relationship Investigations for Coumarine Derivatives , 2007, ChemMedChem.

[6]  G. Schneider,et al.  Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. , 2007, Journal of medicinal chemistry.

[7]  C. Eyermann,et al.  Exploring 8-benzyl pteridine-6,7-diones as inhibitors of glutamate racemase (MurI) in gram-positive bacteria. , 2008, Bioorganic & medicinal chemistry letters.

[8]  Ajay N. Jain,et al.  Recommendations for evaluation of computational methods , 2008, J. Comput. Aided Mol. Des..

[9]  The identification of neurotensin NTS1 receptor partial agonists through a ligand-based virtual screening approach. , 2008, Bioorganic & medicinal chemistry letters.

[10]  Nicolas Foloppe,et al.  Discovery and functional evaluation of diverse novel human CB(1) receptor ligands. , 2009, Bioorganic & medicinal chemistry letters.

[11]  Alexander M. Lewis,et al.  Identification of a chemical probe for NAADP by virtual screening , 2009, Nature chemical biology.

[12]  Hanna Geppert,et al.  Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation , 2010, J. Chem. Inf. Model..

[13]  J. Bajorath,et al.  Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening. , 2010, Journal of medicinal chemistry.

[14]  Gisbert Schneider,et al.  Virtual screening: an endless staircase? , 2010, Nature Reviews Drug Discovery.

[15]  Maria Paola Costi,et al.  Ligand-based virtual screening and ADME-tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors. , 2010, Bioorganic & medicinal chemistry.

[16]  G. Snyder,et al.  Discovery of novel alpha7 nicotinic receptor antagonists. , 2010, Bioorganic & medicinal chemistry letters.

[17]  Hanna Geppert,et al.  Targeting multifunctional proteins by virtual screening: structurally diverse cytohesin inhibitors with differentiated biological functions. , 2010, ACS chemical biology.

[18]  J. Bajorath,et al.  Quo vadis, virtual screening? A comprehensive survey of prospective applications. , 2010, Journal of medicinal chemistry.