Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections

Combinatorial Chemistry and High Throughput Screening

Volumn 7, Issue 8, 2004, Pages 771-781

  Schuffenhauer, A ^a   Popov, M ^a   Schopfer, U ^a   Acklin, P ^a   Stanek, J ^a   Jacoby, E ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOUND;

ANALYTIC METHOD; ARTICLE; DATA BASE; DRUG SCREENING; HIGH THROUGHPUT SCREENING; INFORMATION SCIENCE; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

COMPUTATIONAL BIOLOGY; DATABASES, FACTUAL; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 9344242435     PISSN: 13862073     EISSN: None     Source Type: Journal    
DOI: 10.2174/1386207043328238     Document Type: Article

References (42)

1. Villar, H.O.; Koehler, R.T. Mol. Divers., 2000, 5, 13-24.
2. Ertl, P. J. Chem. Inf. Comput. Sci., 2003, 43, 374-380.
3. Rishton, G.M. Drug Discov. Today, 2002, 8, 86-96.
4. Lipinski, C.A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Adv. Drug Deliv. Rev., 1997, 23, 3-25.
5. Balakin, K.V.; Tkachenko, E.S.; Lang, S.A.; Okun, I.; Ivashchenko, A.A.; Savchuk N.P. J. Chem. Inf. Comput. Sci., 2002, 42, 1332-1342.
6. Daylight, 441 Greg Avenue, Santa Fe, NM 87501, www.daylight.com.
7. Isis/Host and Isis/Base, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577. www.mdl.com.
8. ChemNavigator, 6126 Nancy Ridge Drive, Suite 117, San Diego, CA 92121, USA, www.chemnavigator.com
9. Martin, Y.C. J. Combin. Chem., 2001, 3, 231.
10. Snarey, M.; Terrett, N.K.; Willett, P.; Wilton, D.J. J. Mol. Graph. Model, 1997, 15, 372-385.
11. Rose, S.; Stevens, A. Curr. Opin. Chem. Biol., 2003, 7, 331-339.
12. Downs, G. M.; Barnard J. M. Rev. Comput. Chem., 2002, 18, 1-40.
13. Holliday, J.D., Salim, N.; Willett, P. On the magnitudes of coefficient values in the calculation of chemical similarity and dissimilarity. ACS Volume Based on Chemometrics and Chemoinformatics. in press.
14. Martin, Y.C.; Kofron, J.L.; Traphagen, L.M. J. Med. Chem., 2002, 45, 4350-4358.
15. Nilakantan, R.; Nunn, D. S. Drug Discov. Today, 2003, 8, 668-672.
16. Shemetsukis, N.E.; Dunbar, J.B.; Dunbar, B. W.; Moreland, D. W.; Humblet, C. J. Comput.-Aid. Mol. Design, 1995, 9, 407-416.
17. Menard, P.B.; Lewis R.A.; Mason S.S. J. Chem. Inf. Comput. Sci., 1998, 38, 497-505.
18. Clark, R.D. J. Chem. Inf. Comput. Sci., 1997, 37, 1181-1188.
19. Bultinck, P.; Kuppens, T; Girones, X; Carbó-Dorca, R. J Chem. Inf. Comput. Sci., 2003, 43, 1143-1150.
20. Raymond, J.W.; Gardiner, E.; Willett, P. Computer J., 2002, 45, 631-644.
21. Raymond, J.W.; Gardiner, E.; Willett, P. J. Chem. Inf. Comput. Sci., 2002, 42, 305-316.
22. Raymond, J.W.; Blankley, C.J.; Willett, P. J. Mol. Graph. Mod., 2003, 21, 421-433.
23. Frye, S.V. Chem. Biol., 1999, 6, R3-R7.
24. Schuffenhauer, A.; Zimmermann, J.; Stoop, R.; van der Vyver, J. J.; Lechini, S.; Jacoby, E. J. Chem. Inf. Comput. Sci., 2002, 42, 947-955.
25. Hopkins, A.L.; Groom, C.R. Nature Drug Discov., 2002, 1, 727-730.
26. Schuffenhauer, A.; Floersheim, P.; Acklin, P.; Jacoby, E. J. Chem. Inf. Comput. Sci., 2003, 43, 391-405.
27. Schneider, P.; Schneider, G. QSAR, 2003, 22, 713-718.
28. Müller, G. Drug Discov. Today, 2003, 8, 681-691.
29. UNITY 4.2.1 Tripos Inc., 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA, http://www.tripos.com.
30. Satoh, H.; Koshino, H.; Funatsu, K.; Nakata, T. J. Chem. Inf. Comput. Sci., 2001, 41, 1106-1112.
31. Schreiber, S.L. Science, 2000, 287, 1964-1969.
32. Flower, D.R. J. Chem. Inf. Comput. Sci., 1998, 38, 379-386.
33. Holliday, J.D.; Salim, N.; Whittle, M.; Willett, P. J. Chem. Inf. Comput. Sci., 2003, 43, 819-828.
34. Charifson, P.S.; Walters, W.P. J. Comput.-Aid. Mol. Design, 2002, 16, 311-323.
35. Kann, M.M.; Hudson, B.; Lewell, X.; Lifely, R.; Miller, L.; Ramsden, N. J. Chem. Inf. Comput. Sci. 1999, 39, 897-902.
36. Pipeline Pilot Software, SciTegic™, 9665 Chesapeake Drive, Suite 401, San Diego, CA 92123-1365.
37. MDL Reagent Selector by MDL Information systems, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, USA , www.mdl.com.
38. Ash, S.; Cline, M.A.; Homer, R.W.; Hurst, T.; Smith, G.B. J. Chem. Inf. Comput. Sci., 1997, 37, 71-79.
39. Ghose, A.K.; Viswanadhan, V.N.; Wendoloski, J.J. J. Phys. Chem., 1998, 102, 3762-3772.
40. Jain, N.; Yalkowski. S.H. J. Pharm. Sci., 2001, 90, 234-252.
41. Watson, P.; Willett, P.; Gillet, V.; Verdonk, M.L. J. Comput.-Aid. Mol. Design, 2001, 15, 835-857.
42. Sauer, W.H.B.; Schwarz, M.K. J. Chem. Inf. Comput. Sci., 2003, 45, 987-003.