FLAP: 4-Point Pharmacophore Fingerprints from GRID

Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction

Volumn 27, Issue , 2006, Pages 83-102

  Perruccio, Francesca ^a   Mason, Jonathan S ^b   Sciabola, Simone ^c   Baroni, Massimo ^d  

^a PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United States)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

^c UNIVERSITY OF PERUGIA   (Italy)

^d Molecular Discovery Limited   (United Kingdom)

Author keywords

Docking; FLAP; FLAP theory; GRID; Ligand based virtual screening (LBVS); Molecular interaction fields; Pharmacophore fingerprints; Pharmacophores; Protein similarity; Structure based virtual screening (SBVS)

Indexed keywords

DOCKING; FLAPS;

GRID; MOLECULAR INTERACTION FIELDS; PHARMACOPHORES; VIRTUAL SCREENING;

PHARMACODYNAMICS;

EID: 85018233376     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/3527607676.ch4     Document Type: Chapter

References (31)

1. Goodford, P. J. J. Chemometrics 1996, 28, 107-117.
2. Carosati, E., Sciabola, S., Cruciani, G., J. Med. Chem. 2004, 47(21), 5114-5125.
3. Gund, P. Three-dimensional pharmacophoric pattern searching, in Progress in Molecular and Subcellular Biology, Springer-Verlag, Berlin, 1977, Vol. 5, pp. 117-143.
4. Marshall, G.R. Binding-Site Modeling of Unknown Receptors, in 3D QSAR in DrugDesign, ESCOM, Leiden, 1993, pp. 80-116.
5. Van Drie, John H. Pharmacophore discovery: A critical review, Comput. Med. Chem. Drug Discovery 2004, 437-460. CODEN: 69FIPX CAN 141:306806 AN 2004:371615 CAPLUS.
6. Ghose, A. K., Wendoloski, J. J. Perspect. DrugDiscovery Des. 1998, 9/10/11, 253-271.
7. Milne, G. W. A., Nicklaus, M. C., Wang, S. SAR QSAR Environ. Res. 1998, 9 (1-2), 23-38.
8. Van Drie, J. H., Nugent, R. A. SAR QSAR Environ. Res. 1998, 9 (1-2), 1-21.
9. Martin, Y C. Pharmacophore Mapping, in Design of Bioactive Molecules, Martin, Y. C., Willett, P. (eds.), 1998, pp. 121-148.
10. Bures, M. G. Recent Techniques and Applications in Pharmacophore Mapping, in Practical Applications of Computer-Aided Drug Design, Charifson, P. S.(ed.), Dekker, New York, 1997, pp. 39-72.
11. Mason J.S., Good A.C., Martin E. J. Curr. Pharm. Des. 2001, 7, 567.
12. Good A. C., Mason J. S. Three-dimensional structure database search, in Reviews in Computational Chemistry, VCH, NewYork, 1995, Vol. 7, pp. 67-117.
13. Warr W. A., Willett P. The Principles and Practice of Three-Dimensional Database searching, in Design of Bioactive Molecules, American Chemical Society, Washington D.C., 1998, pp. 73-95.
14. Mason J. S., Morize I., Menard P. R., Cheney D. L., Hulme C. R., Labaudiniere R. F. J. Med. Chem. 1999, 42, 3251.
15. Mason J. S., Cheney D. L. Proc. Pac. Symp. Biocomput. 1999, 4, 456.
16. Mason J. S., Cheney D. L. Proc. Pac. Symp. Biocomput. 2000, 5, 576.
17. Mason J. S., Beno B. R. J. Mol. Graphics Modell. 2000, 18, 438.
18. Mason J. S., Pickett S. D. Combinatorial Library Design, Molecular Similarity and Diversity Applications, in Burger's Med. Chem. and Drug Discov., 6th edn, Wiley, NY, 2003, Vol. 1.
19. Good, A. C., Mason, J. S.; Pickett, Stephen D. Pharmacophore pattern application in virtual screening, library design and QSAR, in Methods Princ. Med. Chem. 2000, 10 (Virtual Screening for Bioactive Molecules), 131-159.
20. Murray C. M., Cato S. J., J. Chem. Inf. Comput. Sci. 1999, 39, 46.
21. GRID version 22, Molecular Discovery Ltd. (www.moldiscovery.com).
22. Blaney, J. M., Dixon, J. S. Perspect. Drug Discov. 1993, 1, 301-319.
23. Lybrand, T. P. Curr. Opin. Struct. Biol. 1995, 5, 224-228.
24. Kuntz, I. D. Science 1992, 257, 1078-1082.
25. Abagyan, R., Totrov, M. Curr. Opin. Chem. Biol. 2001, 5, 375-382.
26. Sciabola, S., Baroni, M., Carosati, E., Cruciani, G. Recent improvements in the GRID force field. 1. The docking procedure GLUE, poster presented at the 15th Eur. Symp. QSAR & Molecular Modelling, Istanbul, Turkey, 2004.
27. Pickett, S. D., McLay, I. M., Clark, D. E., J. Chem. Inf. Comput. Sci. 2000, 2, 263-272.
28. Paul, N., Rognan, D., ConsDock: A New Program for the Consensus Analysis of Protein-Ligand Interactions, Proteins 2002, 47, 521-533.
29. Catalyst (Accelrys Inc., San Diego CA).
30. GOLPE version 4.5.12, M.I.A.
31. Krejsa, C. M., Horvath, D., Rogalski, S. L., Penzotti, J. E., Mao, B., Barbosa, F., J. C. Curr. Opin. Drug Discov. Dev. 2003, 6 (4), 470-480.