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

Drug Discovery Today

Volumn 16, Issue 9-10, 2011, Pages 372-376

  Ripphausen, Peter ^a   Nisius, Britta ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG; LIGAND;

DRUG IDENTIFICATION; DRUG SCREENING; LIGAND BASED VIRTUAL SCREENING; PROCESS DESIGN; PUBLICATION; QUALITY CONTROL; REVIEW; STATISTICAL ANALYSIS; STRUCTURE ACTIVITY RELATION; VIRTUAL REALITY;

EID: 79956024935     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2011.02.011     Document Type: Short Survey

References (20)

1. J. Bajorath Integration of virtual and high-throughput screening Nature Rev. Drug Discov. 1 2002 882 894 (Pubitemid 37361583)
2. G. Schneider Virtual screening: an endless staircase Nature Rev. Drug Discov. 9 2010 273 276
3. H. Geppert Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation J. Chem. Inf. Model. 50 2010 205 216
4. A. Jain, and A. Nicholls Recommendations for evaluation of computational methods J. Comput.-Aided Mol. Des. 22 2008 133 139
5. P. Ripphausen Quo vadis, virtual screening? A comprehensive survey of prospective applications J. Med. Chem. 53 2010 8461 8467
6. G.A. Breault Exploring 8-benzyl-6,7-diones as inhibitors of glutamate racemase (MurI) in Gram-positive bacteria Bioorg Med. Chem. Lett. 18 2008 6100 6103
7. G.W. Bemis, and M.A. Murcko The properties of known drugs. 1. Molecular frameworks J. Med. Chem. 39 1996 2887 2893 (Pubitemid 26251026)
8. ChEMBL European Bioinformatics Institute (EBI), Cambridge 2010 http://www.ebi.ac.uk/chembldb/
9. T. Liu BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities Nucleic Acids Res. 35 2007 198 201
10. Pipeline Pilot student edition, version 6.1 2007 Accelrys San Diego, CA
11. M. Vogt Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening J. Med. Chem. 53 2010 5707 5715
12. E. Carosati Ligand-based virtual screening and ADME-Tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors Bioorg Med. Chem. 18 2010 7773 7785
13. L. Franke Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening J Med. Chem. 50 2007 2640 2646 (Pubitemid 46896071)
14. T. Noeske Virtual screening for selective allosteric mGluR1 antagonists and structure-activity relationship investigations for coumarine derivatives ChemMedChem 2 2007 1763 1773
15. M. Shoda Identification of structurally diverse growth hormone secretagogue agonists by virtual screening and structure-activity relationship analysis of 2-formylaminoacetamide derivatives J. Med. Chem. 47 2004 4286 4290 (Pubitemid 39045434)
16. D. Stumpfe Targeting multifunctional proteins by virtual screening: structurally diverse cytohesin inhibitors with differentiated biological functions ACS Chem. Biol. 5 2010 839 849
17. Y. Peng Discovery of novel alpha7 nicotinic receptor antagonists Bioorg Med. Chem. Lett. 20 2010 4825 4830
18. N. Foloppe Discovery and functional evaluation of diverse novel human CB1 receptor ligands Bioorg Med. Chem. Lett. 19 2009 4183 4190
19. E. Naylor Identification of a chemical probe for NAADP by virtual screening Nat Chem. Biol. 5 2009 220 226
20. Y. Fan The identification of neurotensin NTS1 receptor partial agonists through a ligand-based virtual screening approach Bioorg Med. Chem. Lett. 18 2008 5789 5791