Prioritizing hits with appropriate trade-offs between HIV-1 reverse transcriptase inhibitory efficacy and MT4 blood cells toxicity through desirability-based multiobjective optimization and ranking

Molecular Informatics

Volumn 29, Issue 4, 2010, Pages 303-321

  Cruz Monteagudo, Maykel ^a,b   The, Hai Pham ^b   Cordeiro, M Natalia D S ^a   Borges, Fernanda ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

Author keywords

Drug discovery; HIV 1; Multiobjective optimization; NNRTI; Virtual screening

Indexed keywords

BIOCHEMISTRY; BLOOD; CELLS; COMMERCE; DISEASES; ECONOMIC AND SOCIAL EFFECTS; TOXICITY; VIRUSES;

BLOOD CELLS; DRUG DISCOVERY; HIV-1; HIV-1 REVERSE TRANSCRIPTASE; MULTI-OBJECTIVE RANKING; MULTI-OBJECTIVES OPTIMIZATION; NONNUCLEOSIDE REVERSE TRANSCRIPTASE (RT) INHIBITOR; REVERSE-TRANSCRIPTASE; TRADE OFF; VIRTUAL SCREENING;

MULTIOBJECTIVE OPTIMIZATION;

1 METHOXYMETHYL 5 ETHYL 6 (1 CHLORO 2 NAPHTHYLTHIO)URACIL; 1[(BENZYLOXY)METHYL] 5 ETHYL 6 (1 ACETAMINO 2 NAPHTHYLTHIO)URACIL; NONNUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BLOOD CELL; CELL STRAIN; CELL STRAIN MT4; CELL VIABILITY; CONTROLLED STUDY; DRUG EFFICACY; DRUG POTENCY; DRUG STRUCTURE; HUMAN; HUMAN CELL; HUMAN IMMUNODEFICIENCY VIRUS 1 INFECTION; MATHEMATICAL MODEL; METHODOLOGY; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 77952603927     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.200900047     Document Type: Article

References (60)

1. H. Jonckheere, J. Anne, E. De Clercq, Med. Res. Rev. 2000, 20(2), 129-154.
2. R. W. Buckheit, Expert Opin. Investig. Drugs 2001, 10(8), 1423-1442.
3. G. Hajos, S. Riedi, J. Molnar, D. Szabo, Drugs Future 2000, 25, 47-62.
4. J. Ren, J. Milton, K. L. Weaver, S. A. Short, D. I. Stuart, D. K. Stammers, Structure 2000, 8(10), 1089-1094.
5. E. de Clercq, Med. Res. Rev. 1996, 16, 125-157.
6. E. De Clercq, Int. J. Antimicrob. Agents 2009, 33(4), 307-320.
7. E. De Clercq, Biochem. Pharmacol. 1994, 47(2), 155-169.
8. R. G. Nanni, J. Ding, A. Jacobo-Molina, S. H. Hughes, E. Arnold, Perspect. Drug Discov. Design 1993, 1(1), 129-150.
9. C. Tantillo, J. Ding, A. Jacobo-Molina, R. G. Nanni, P. L. Boyer, S. H. Hughes, R. Pauwels, K. Andries, P. A. Janssen, E. Arnold, J. Mol. Biol. 1994, 243(3), 369-387.
10. C. J. Manly, S. Louise-May, J. D. Hammer, Drug Discov. Today 2001, 6(21), 1101-1110.
11. K. H. Bleicher, H. J. Bohm, K. Muller, A. I. Alanine, Nat. Rev. Drug Discov. 2003, 2(5), 369-378.
12. O. Nicolotti, I. Giangreco, T. F. Miscioscia, A. Carotti, J. Chem. Inf. Model. 2009, 49(10), 2290-2302.
13. M. Cruz-Monteagudo, F. Borges, M. N. Cordeiro, J. Comput. Chem. 2008, 29(14), 2445-2459.
14. O. Nicolotti, V. J. Gillet, P. J. Fleming, D. V. Green, J. Med. Chem. 2002, 45(23), 5069-5080.
15. M. Cruz-Monteagudo, F. Borges, M. N. D. S. Cordeiro, J. L. Cagide Fajin, C. Morell, R. Molina Ruiz, Y. Cañizares-Carmenate, E. Rosa Dominguez, J. Comb. Chem. 2008, 10(6), 897-913.
16. C. A. Nicolaou, J. Apostolakis, C. S. Pattichis, J. Chem. Inf. Model. 2009.
17. F. Yamashita, H. Hara, T. Ito, M. Hashida, J. Chem. Inf. Model. 2008, 48(2), 364-369.
18. A. Machado, E. Tejera, M. Cruz-Monteagudo, I. Rebelo, Eur. J. Med. Chem. 2009, 44(12), 5045-5054.
19. H. J. Federsel, Drug Discov. Today 2006, 11(21-22), 966-974.
20. J. Xu, A. Hagler, Molecules 2002, 7, 566-700.
21. D. Butina, M. D. Segall, K. Frankcombe, Drug Discov. Today 2002, 7(11 Suppl), S83-S88.
22. J. A. DiMasi, R. W. Hansen, H. G. Grabowski, J. Health Econ. 2003, 22(2), 151-185.
23. A. Ranise, A. Spallarossa, S. Schenone, O. Bruno, F. Bondavalli, L. Vargiu, T. Marceddu, M. Mura, P. La Colla, A. Pani, J. Med. Chem. 2003, 46(5), 768-781.
24. G. F. Sun, X. X. Chen, F. E. Chen, Y. P. Wang, E. De Clercq, J. Balzarini, C. Pannecouque, Chem. Pharm. Bull. (Tokyo) 2005, 53(8), 886-892.
25. L. Ji, F. E. Chen, E. De Clercq, J. Balzarini, C. Pannecouque, J. Med. Chem. 2007, 50(8), 1778-1786.
26. Y. Z. Xiong, F. E. Chen, J. Balzarini, E. De Clercq, C. Pannecouque, Eur. J. Med. Chem. 2008, 43(6), 1230-1236.
27. J. F. Truchon, C. I. Bayly, J. Chem. Inf. Model. 2007, 47(2), 488-508.
28. J. Kirchmair, P. Markt, S. Distinto, G. Wolber, T. Langer, J. Comput. Aided Mol. Des. 2008, 22(3-4), 213-228.
29. U. Fechner, G. Schneider, Chembiochem 2004, 5(4), 538-540.
30. R. Pauwels, J. Balzarini, M. Baba, R. Snoeck, D. Schols, P. Herdewijn, J. Desmyter, E. De Clercq, J. Virol. Methods 1988, 20, 309-321.
31. G. Derringer, R. Suich, J. Quality Technol. 1980, 12(4), 214-219.
32. J. A. Nelder, R. Mead, Computer J. 1965, 7, 308-313.
33. R. Fletcher, C. M. Reeves, Computer Journal 1964, 7, 149-154.
34. R. Hooke, T. A. Jeeves, J. Assoc. Comp. Machin. 1961, 8, 212-229.
35. Statsoft-Inc., STATISTICA, 2001.
36. C. De Boor, A Practical Guide to Splines, Springer-Verlag, New York, 1978.
37. C. F. Gerald, P. O. Wheatley, Applied Numerical Analysis, Addison Wesley, Reading, MA, 1989.
38. T. F. Coleman, Y. Li, SIAM J. Optim. 1996, 6, 418-445.
39. T. F. Coleman, Y. Li, Math. Program. 1994, 67(2), 189-224.
40. MATLAB, The MathWorks, Inc., 2006.
41. I. H. Witten, E. Frank, Data Mining: Practical Machine Learning Tools and Techniques, Morgan Kaufmann, San Francisco, 2005.
42. U. Burkert, N. L. Allinger, Molecular Mechanics, ACS, Washington, DC, USA, 1982.
43. T. Clark, Computational Chemistry, Wiley, New York, USA, 1985.
44. J. Frank, MOPAC, Seiler Research Laboratory, US Air Force Academy, Colorado Springs, CO, 1993.
45. R. Todeschini, V. Consonni, M. Pavan, DRAGON Software, Milano Chemometrics, Milano, 2002.
46. R. Leardi, R. Boggia, M. Terrile, J. Chemom. 1992, 6, 267-281.
47. A. Yasri, D. Hartsough, J. Chem. Inf. Comput. Sci. 2001, 41(5), 1218-1227.
48. Y. Zhu, Y. Yu, X. Chen, Zhonghua Yu Fang Yi Xue Za Zhi 1999, 33(1), 21-25.
49. K. Hasegawa, T. Kimura, K. Funatsu, J. Chem. Inf. Comput. Sci. 1999, 39(1), 112-120.
50. D. Barbosa de Oliveira, A. C. Gaudio, BuildQSAR, Physics Department-CCE, University of Espírito Santo, Vitória ES, Brasil, 2000.
51. D. Barbosa de Oliveira, A. C. Gaudio, Quant. Struct. Act. Relat. 2000, 19, 599-601.
52. G. Cruciani, M. Baroni, S. Clementi, G. Costantino, D. Riganelli, B. Skagerberg, J. Chemom. 1992, 6(6), 335-346.
53. H. Van Waterbeemd, Chemometric Methods in Molecular Design, Vol.2 (Eds: R. Mannhold, P. Krogsgaard-Larsen, H. Timmerman), Wiley-VCH, New York, 1995.
54. B. Jancic-Stojanovic, A. Malenovic, D. Ivanovic, T. Rakic, M. Medenica, J. Chromatogr. A 2009, 1216(8), 1263-1269.
55. A. C. Atkinson, Plots, Transformations, and Regression, Clarendon Press, Oxford, UK, 1985.
56. L. Eriksson, J. Jaworska, A. P. Worth, M. T. Cronin, R. M. McDowell, P. Gramatica, Environ. Health Perspect. 2003, 111(10), 1361-1375.
57. N. Huang, B. K. Shoichet, J. J. Irwin, J. Med. Chem. 2006, 49(23), 6789-6801.
58. J. Drews, Drug Discov. Today 1998, 3, 491-494.
59. V. J. Gillet, Curr. Opin. Chem. Biol. 2008, 12(3), 372-378.
60. M. D. Segall, A. P. Beresford, J. M. Gola, D. Hawksley, M. H. Tarbit, Expert Opin. Drug Metab. Toxicol. 2006, 2(2), 325-337.