An improved weighted-residue profile based method of using protein-ligand interaction information in increasing hits selection from virtual screening: A study on virtual screening of human GPCR A2A receptor antagonists

Molecular Informatics

Volumn 29, Issue 11, 2010, Pages 781-791

  Shahid, Mohammad ^a   Kasam, Vinod ^a   Hofmann Apitius, Martin ^a,b  

^a FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI   (Germany)

^b Rheinische Friedrich Wilhelms Universität   (Germany)

Author keywords

Adenosine receptor A2A antagonists; Docking; GPCR; Protein ligand interaction fingerprints; Virtual screening

Indexed keywords

COMPLEXATION; LIGANDS; PROTEINS; VIRTUAL REALITY;

ADENOSINE RECEPTOR; ADENOSINE RECEPTOR A2A ANTAGONIST; DOCKING; GPCR; INTERACTION INFORMATION; PROTEIN-LIGAND INTERACTION FINGERPRINT; PROTEIN-LIGAND INTERACTIONS; RECEPTOR ANTAGONISTS; SCREENING EXPERIMENTS; VIRTUAL SCREENING;

BINDING ENERGY;

ADENOSINE A2A RECEPTOR ANTAGONIST; DOCKING PROTEIN;

ARTICLE; HUMAN; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN INTERACTION; SCREENING;

EID: 78650193280     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201000068     Document Type: Article

References (37)

1. A. N. Jain, Curr. Opin. Drug Discov. Devel. 2004, 7, 396-403.
2. D. B. Kitchen, et al., Nat. Rev. Drug Discov. 2004, 3, 935-949.
3. N. Moitessier, et al., Br. J. Pharmacol. 2008, 153, 7-26.
4. S. C. Brewerton, Curr. Opin. Drug Discov. Devel. 2008, 11, 356-364.
5. H. F. Velec, H. Gohlke, G. Klebe, J. Med. Chem. 2005, 48, 6296-6303.
6. P. Pfeffer, G. Neudert, G. Klebe, Chem. Cent. J. 2008, 2, 16-16.
7. G. Marcou, D. Rognan, J. Chem. Inf. Model. 2007, 47, 195-207.
8. N. Okimoto, et al., PLoS Comput. Biol. 2009, 5.
9. G. Degliesposti, et al., Chem Med Chem 2009, 4, 1164-1173.
10. M. D. Kelly, R. L. Mancera, J. Chem. Inf. Model. 2004, 44, 1942-1951.
11. Z. Deng, C. Chauqui, J. Sing, J. Med. Chem. 2004, 47, 337-344.
12. V. I. Pérez-Nueno, et al., J. Chem. Inf. Model. 2009, 49, 1245-1260.
13. C. Chuaqui, Z. Deng, J. Singh, J. Med. Chem. 2005, 48, 121-133.
14. R. K. Nandigam, et al., J. Chem. Inf. Model. 2009, 49, 1185-1192.
15. A. Kumar, M. I. Siddiqi, J. Mol. Graph. Model. 2008, 27, 476-488.
16. S. Renner, et al., J. Chem. Inf. Model. 2008, 48, 319-332.
17. A. C. Wallace, R. A. Laskowski, J. M. Thornton, Protein Eng. 1995, 8, 127-134.
18. R. A. Laskowski, Nucleic Acids Res. 2001, 29, 221-222.
19. V. P. Jaakola, et al., Science, 2008, 322, 1211-1217.
20. M. Rarey, et al., J. Mol. Biol. 1996, 261, 470-489.
21. G. M. Morris, et al., J. Comput. Chem. 1998, 19, 1639-1662.
22. M. Shahid, et al., Stud. Health Technol. Inform. 2009, 147, 212-221.
23. V. Kasam, et al., J. Chem. Inf. Model. 2007, 47, 1818-1828.
24. S. F. Sousa, P. A. Fernandes, M. J. Ramos, Proteins, 2006, 65, 15-26.
25. M. F. Sanner, J. Mol. Graphics Mod. 1999, 17, 75-61.
26. G. Strappaghetti, et al., Bioorg. Med. Chem. 2001, 3, 575-583.
27. C. E. Mueller, et al., J. Med. Chem. 2002, 45, 3440-3450.
28. M. Mantri, et al., J. Med. Chem. 2008, 51, 4449-4455.
29. M. H. Holschbach, et al., Eur. J. Med. Chem. 2006, 41, 7-15.
30. D. Blum, et al., The Lancet Neurology, 2003, 2, 366-374.
31. M. Rarey, J. S. Dixon, J. Comput. Aided Mol. Des. 1998, 12, 471-490.
32. U. Lessel, et al., J. Chem. Inf. Model. 2009, 49, 270-279.
33. M. L. Verdonk, et al., J. Chem. Inf. Comput. Sci. 2004, 44, 793-806.
34. J. J. Irwin, B. K. Shoichet, J. Chem. Inf. Model. 2005, 45, 177-182.
35. N. Huang, B. K. Shoichet, J. J. Irwin, J. Med. Chem. 2006, 49, 6789-6801.
36. S. M. Poucher, et al., Br. J. Pharmacol. 1995, 115, 1096-1102.
37. OpenEye, OpenEye: Scientific Software, http://www.eyesopen.com, cited: 2010 1-3.