The Measurement of Molecular Diversity

Virtual Screening for Bioactive Molecules

Volumn 10, Issue , 2008, Pages 265-300

  Agrafiotis, Dimitris K ^a   Lobanov, Victor S ^a   Rassokhin, Dmitrii N ^a   Izrailev, Sergei ^a  

^a JOHNSON AND JOHNSON   (United States)

Author keywords

Chemical distance; Diversity sampling; Frantic development; High throughput screening experiments; Metrics

Indexed keywords

CHEMICAL DISTANCES; FRANTIC DEVELOPMENT; HIGH THROUGHPUT SCREENING; METRICS; MOLECULAR DIVERSITY;

EID: 84956716235     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527613083.ch12     Document Type: Chapter

References (62)

1. D. K. Agrafiotis, in The Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner (Eds.) John Wiley & Sons, Chichester 1998, pp. 742-761.
2. D. K. Agrafiotis, J. C. Myslik, F. R. Salemme, Mol. Divers. 1999, 4,1-22.
3. E. J. Martin, D. C. Spellmeyer, R. E. Critchlow Jr., J. M. Blaney, Reviews in Computational Chem-istry, Vol. 10, K. B. Lipkowitz, D. B. Boyd (Eds.), VCH, Weinheim 1997.
4. D. K. Agrafiotis, J. Chem. Info. Comput. Sci. 1997,57, 841-851.
5. D. K. Agrafiotis, 3rd Electronic Computational Chemistry Conference, http://hackberry.chem.niu. edu/ECCC3/paper48 1996.
6. M. A. Johnson, G. M. Maggiora, G. M. Concepts and Applications of Molecular Similarity, Wiley, New York 1990.
7. P. Willett, Similarity and Clustering in Chemical Information Systems, Research Studies Press, Letchworth 1987.
8. S. K. Kearsley, S. Sallmack, E. M. Fluder, J. D. Andose, R. T. Mosley, R. P. Sheridan, J. Chem. Inf. Comput. Sci. 1996,36,118-127.
9. E. J. Martin, J. M. Blaney, M. A. Siani, D. C. Spellmeyer, A. K. Wong, W. H. Moos, J. Med. Chem.1995,38,1431-1436.
10. M. S. Lajiness, in QSAR: Rational Aproaches to the Design of Bioactive Compounds, C. Silipo, A. Vittoria (Eds.), Elsevier, Amsterdam 1991, pp. 201-204.
11. M. Hassan, J. P. Bielawski, J. C. Hempel, M. Waldman, Mol. Divers. 1996,2,64-74.
12. D. K. Agrafiotis, V. S. Lobanov, J. Chem. Inf. Comput. Sci. 1999,39,51-58.
13. D. B. Turner, S. M. Tyrrell, P. Willett, J. Chem. Inf. Comput. Sci. 1997,37,18-22.
14. J. Mount, J. Ruppert, W. Welch, A. N. Jain, J. Med. Chem. 1999,42, 60-66.
15. S. K. Lin, Molecules 1996, 1, 57-67.
16. D. K. Agrafiotis, J. Chem. Inf. Comput. Sci. 1997,37, 576-580.
17. R. S. Pearlman, K. M. Smith, J. Chem. Inf. Comput. Sci., in press.
18. E. A. Jamois, M. Hassan, M. Waldman, J. Chem. Inf. Comput. Sci., in press.
19. R. S. Pearlman, DiverseSolutions User's Manual, University of Texas, Austin, TX1995.
20. D. J. Cummins, C. W. Andrews, J. A. Bentley, M. Cory, J. Chem. Inf. Comput. Sci. 1996, 36, 750-763.
21. N. E. Shemetulsksis, D. Weininger, C. J. Blankley, J. J. Yang, C. Humblet, J. Chem. Inf. Comput. Sci. 1996,36,862-871.
22. S. Pickett, J. S. Mason, I. M. McLay, J. Chem. Inf. Comput. Sci. 1996,36,1214-1223.
23. E. K. Davies, C. Briant, Network Science 1995, http://www.awod.com/netsci/issues/.
24. D. C. Montgomery, Design and Analysis of Experiments, 4th Edition, John Wiley & Sons 1996.
25. Molconn-X, Haney Associates, Mercer Island, WA.
26. L. B. Kier, L. H. Hall, Molecular Connectivity in Structure-Activity Analysis, Wiley, New York 1986.
27. R. E. Carhart, D. H. Smith, R. Venkataraghavan, J. Chem. Inf. Comput. Sci. 1985,25,64-73.
28. G. Moreau, P. Broto, Nouv. J. Chim. 1980,4, 359-360.
29. H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener, J. Sadowski, J. Gasteiger, J. Chem. Inf. Comput. Sci. 1996,36,1205-1213.
30. M. Wagener, J. Sadowski, J. Gasteiger, J. Am. Chem. Soc. 1995,117,7769-7775.
31. J. Sadowski, M. Wagener, J. Gasteiger, Angew. Chem. Int. Ed. Engl. 1996,34,23-24.
32. F. R. Burden, J. Chem. Inf. Comput. Sci. 1989,29,225-227.
33. G. M. Downs, P. Willett, J. Chem. Inf. Comput. Sci. 1994,34,1094-1102.
34. R. D. Brown, Y. C. Martin, J. Chem. Inf. Comput. Sci. 1996,36, 572-584.
35. J. Sadowski, J. Gasteiger, G. Klebe, J. Chem. Inf. Comput. Sci. 1994,34,1000-1008.
36. Unity Chemical Information Software, Tripos Associates, St. Louis, MO.
37. N. W. Murrall, E. K. Davies, J. Chem. Inf. Comput. Sci. 1990,30,312-316.
38. R. P. Sheridan, R. Nilikantan, A. Rusinko, N. Bauman, K. Haraki, R. Venkataraghavan, J. Chem. Inf. Comput. Sci. 1989,29,255-260.
39. R. D. Cramer, R. D. Clark, D. E. Patterson, A. M. Ferguson, J. Med. Chem. 1996, 39, 3060-3069.
40. H. Kubinyi, in Methods and Principles in Medicinal Chemistry, Vol. 1, R. Manhold, P. Krogsgaard- Larsen, H. Timmermann (Eds.), VCH, Weinheim 1993, pp. 21-36.
41. R. Lewis, I. M. McLay, J. S. Mason, Chem. Des. Autom. News 1995,10,37-38.
42. R. D. Brown, Y. C. Martin, J. Chem. Inf. Comput. Sci. 1997,37,1-9.
43. W. Cooley, P. Lohnes, Multivariate Data Analysis, Wiley, New York 1971.
44. S. Gibson, R. McGuire, D. C. Rees, J. Med. Chem. 1996,39,4065-4072.
45. W. S. Torgerson, Psychometrika 1952,17,401-419.
46. J. B. Kruskal, Phychometrika 1964,29,115-129.
47. J. W. Sammon, IEEE Trans. Comp. 1969, C-18,401-109.
48. D. K. Agrafiotis, V. S. Lobanov, F. R. Salemme, patents pending.
49. D. K. Agrafiotis, V. S. Lobanov, J. Chem. Inf. Comput. Sci., in press.
50. A. Polinsky, R. D. Feinstein, S. Shi, A. Kuki, Molecular Diversity and Combinatorial Chemistry, I. M. Chaiken, K. D. Janda (Eds.), ACS, Washington 1996, pp. 219-232.
51. D. Chapman, J. Comput. Aided Mol. Design 1996,10, 501-512.
52. R. D. Clark, J. Chem. Inf. Comput. Sci. 1997,37,1181-1188.
53. R. Taylor, J. Chem. Inf. Comput. Sci. 1995,35, 59-67.
54. V. J. Gillet, P. Willett, J. Bradshaw, J. Chem. Inf. Comput. Sci. 1997,37, 731-740.
55. D. K. Agrafiotis, R. F. Bone, F. R. Salemme, R. M. Soil, United States Patents 5,463,564 1995; 5,574,656 1996; 5,684,711 1997; 5,901,069 1999.
56. D. N. Rassokhin, D. K. Agrafiotis, J. Mol. Graph. Model, in press.
57. D. S. Dhanoa, V. Gupta, A. Sapienza, R. M. Soil, Poster 26, American Chemical Society National Meeting, Anaheim 1999.
58. Available Chemicals Directory is marketed by MDL Information Systems, Inc., 140 Catalina Street, San Leandro, CA 94577.
59. The Mt Toolkit: An Object-Oriented C++ Class Library for Molecular Simulations, Copyright 3-Di- mensional Pharmaceuticals, Inc., 1994-2000.
60. A. K. Ghose, V. N. Viswanadhan, J. J. Wendoloski, J. Phys. Chem. A 1998,102,3762-3772.
61. R. von Mises, Mathematical Theory of Probability and Statistics, Academic Press, New York 1997.
62. C. A. Lipinski, F. Lombardo, B. W. Dominy, P. J. Feeny, Advanced Drug Delivery Reviews 1997, 23,3-25.