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Volumn 42, Issue 2, 2002, Pages 375-385

Combinatorial library design using a multiobjective genetic algorithm

Author keywords

[No Author keywords available]

Indexed keywords

COMBINATORIAL LIBRARY DESIGNS;

EID: 0036489455     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010375j     Document Type: Article
Times cited : (148)

References (34)
  • 3
    • 0642332202 scopus 로고    scopus 로고
    • Computational methods for the analysis of molecular diversity
    • Willett, P.; Ed. Computational Methods for the Analysis of Molecular Diversity. Perspect. Drug Discovery Des. 1997, 7/8.
    • (1997) Perspect. Drug Discovery Des. , vol.7-8
    • Willett, P.1
  • 4
    • 0032600672 scopus 로고    scopus 로고
    • Beyond mere diversity: Tailoring combinatorial libraries for drug discovery
    • Martin, E.J.; Crichlow, R.W. Beyond mere diversity: tailoring combinatorial libraries for drug discovery. J. Comb. Chem. 1999, 1, 32-45.
    • (1999) J. Comb. Chem. , vol.1 , pp. 32-45
    • Martin, E.J.1    Crichlow, R.W.2
  • 5
    • 0034237264 scopus 로고    scopus 로고
    • Diversity screening versus focussed screening in drug discovery
    • Valler, M.J.; Green, D. Diversity screening versus focussed screening in drug discovery. Drug Discovery Today 2000, 5, 286-293.
    • (2000) Drug Discovery Today , vol.5 , pp. 286-293
    • Valler, M.J.1    Green, D.2
  • 6
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 1997, 23, 3-25.
    • (1997) Adv. Drug Delivery Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 7
    • 15844383852 scopus 로고    scopus 로고
    • Selecting combinatorial libraries to optimize diversity and physical properties
    • Gillet, V.J.; Willett, P.; Bradshaw, J. Selecting combinatorial libraries to optimize diversity and physical properties. J. Chem. Inf. Comput. Sci. 1999, 39, 167-177.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 167-177
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 8
    • 0033654770 scopus 로고    scopus 로고
    • PICCOLO: A tool for combinatorial library design via multicriterion optimization
    • Atlman, R.B., Dunkar, A.K., Hunter, L., Lauderdale K., Klein, T.E., Eds.; World Scientific: Singapore
    • Zheng, W.; Hung, S.T.; Saunders, J.T.; Seibel, G.L. PICCOLO: A tool for combinatorial library design via multicriterion optimization. In Pacific Symposium on Biocomputing 2000; Atlman, R.B., Dunkar, A.K., Hunter, L., Lauderdale K., Klein, T.E., Eds.; World Scientific: Singapore, 2000; pp 588-599.
    • (2000) Pacific Symposium on Biocomputing 2000 , pp. 588-599
    • Zheng, W.1    Hung, S.T.2    Saunders, J.T.3    Seibel, G.L.4
  • 9
    • 0034351502 scopus 로고    scopus 로고
    • Combinatorial library design for diversity, cost efficiency, and drug-like character
    • Brown, J.D.; Hassan, M.; Waldman, M. Combinatorial library design for diversity, cost efficiency, and drug-like character. J. Mol. Graph. Model. 2000, 18, 427-437.
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 427-437
    • Brown, J.D.1    Hassan, M.2    Waldman, M.3
  • 10
    • 0034351492 scopus 로고    scopus 로고
    • Kolmogorov-Smirnov statistic and its application in library design
    • Rassokhin, D.N.; Agrafiotis, D.K. Kolmogorov-Smirnov statistic and its application in library design. J. Mol. Graph. Model. 2000, 18, 368-382.
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 368-382
    • Rassokhin, D.N.1    Agrafiotis, D.K.2
  • 11
    • 0028953765 scopus 로고
    • Measuring diversity-experimental design of combinatorial libraries for drug discovery
    • Martin, E.J.; Blaney, J.M.; Siani, M.S.; Spellmeyer, D.C.; Wong, A.K.; Moos, W.H. Measuring diversity-experimental design of combinatorial libraries for drug discovery. J. Med. Chem. 1995, 38, 1431-1436.
    • (1995) J. Med. Chem. , vol.38 , pp. 1431-1436
    • Martin, E.J.1    Blaney, J.M.2    Siani, M.S.3    Spellmeyer, D.C.4    Wong, A.K.5    Moos, W.H.6
  • 12
    • 0000528756 scopus 로고    scopus 로고
    • The effectiveness of reactant pools for generating structurally diverse combinatorial libraries
    • Gillet, V.J.; Willett, P.; Bradshaw, J. The effectiveness of reactant pools for generating structurally diverse combinatorial libraries. J. Chem. Inf. Compur. Sci. 1997. 37, 731-740.
    • (1997) J. Chem. Inf. Compur. Sci. , vol.37 , pp. 731-740
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 13
    • 0033668809 scopus 로고    scopus 로고
    • Evaluation of reactant-based and productbased approaches to the design of combinatorial libraries
    • Gillet V.J.; Nicolotti O. Evaluation of reactant-based and productbased approaches to the design of combinatorial libraries. Perspect. Drug Discov. Des. 2000. 20. 265-287.
    • (2000) Perspect. Drug Discov. Des. , vol.20 , pp. 265-287
    • Gillet, V.J.1    Nicolotti, O.2
  • 14
    • 0033630524 scopus 로고    scopus 로고
    • Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
    • Jamois, E.A.; Hassan, M.; Waldman, M. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets. J. Chem. Inf. Comput. Sci. 2000, 40, 63-70.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 63-70
    • Jamois, E.A.1    Hassan, M.2    Waldman, M.3
  • 15
    • 0029271228 scopus 로고
    • Using a genetic algorithm to suggest combinatorial libraries
    • Sheridan, R.P.; Kearsley, S.K. Using a genetic algorithm to suggest combinatorial libraries. J. Chem. Inf. Comput. Sci. 1995, 35. 310-320.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 310-320
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 17
    • 0030815955 scopus 로고    scopus 로고
    • Designing combinatorial library mixtures using a genetic algorithm
    • Brown, R.D.; Martin, Y.C. Designing combinatorial library mixtures using a genetic algorithm. J. Med. Chem. 1997, 40, 2304-2313.
    • (1997) J. Med. Chem. , vol.40 , pp. 2304-2313
    • Brown, R.D.1    Martin, Y.C.2
  • 18
    • 0000191614 scopus 로고    scopus 로고
    • Stochastic algorithms for molecular diversity
    • Agrafiotis, D.K. Stochastic algorithms for molecular diversity. J. Chem. Inf. Comput. Sci. 1997, 37, 841-851.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 841-851
    • Agrafiotis, D.K.1
  • 19
    • 0030831365 scopus 로고    scopus 로고
    • New methodology for profiling combinatorial libraries and screening sets: Cleaning up the design process with HARPick
    • Good, A.C.; Lewis, R.A. New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick. J. Med. Chem. 1997, 40, 3926-3936.
    • (1997) J. Med. Chem. , vol.40 , pp. 3926-3936
    • Good, A.C.1    Lewis, R.A.2
  • 21
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • Jones, G.; Willett, P.; Glen, R.C.; Leach, A.R.; Taylor, R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 1997, 267, 727-748.
    • (1997) J. Mol. Biol. , vol.267 , pp. 727-748
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 22
  • 23
    • 0002629429 scopus 로고
    • An overview of evolutionary algorithms in multiobjective optimization
    • De Jong, K., Ed.; Massachusetts Institute of Technology: Cambridge
    • Fonseca, C.M.; Fleming, P.J. An overview of evolutionary algorithms in multiobjective optimization. In Evolutionary Computation; De Jong, K., Ed.; Massachusetts Institute of Technology: Cambridge, 1995; Vol. 3, No. 1, pp 1-16.
    • (1995) Evolutionary Computation , vol.3 , Issue.1 , pp. 1-16
    • Fonseca, C.M.1    Fleming, P.J.2
  • 24
    • 0001953837 scopus 로고
    • Genetic algorithms for multiobjective optimization: Formulation, discussion and generalisation
    • Forrest, S., Ed.; Morgan Kaufmann: San Mateo, CA
    • Fonseca, C.M.; Fleming, P.J. Genetic algorithms for multiobjective optimization: formulation, discussion and generalisation. In Genetic Algorithms: Proceedings of the Fifth International Conference; Forrest, S., Ed.; Morgan Kaufmann: San Mateo, CA, 1993; pp 416-423.
    • (1993) Genetic Algorithms: Proceedings of the Fifth International Conference , pp. 416-423
    • Fonseca, C.M.1    Fleming, P.J.2
  • 25
    • 0000626184 scopus 로고    scopus 로고
    • An undated survey of GA-based multiobjective optimization techniques
    • Coello Coello, C.A. An undated survey of GA-based multiobjective optimization techniques. ACM Comput. Surveys 2000, 32, 109-143.
    • (2000) ACM Comput. Surveys , vol.32 , pp. 109-143
    • Coello Coello, C.A.1
  • 26
    • 0032015039 scopus 로고    scopus 로고
    • Superposition of three-dimensional chemical structures allowing for conformafional flexibility by a hybrid method
    • Handschuh, S.; Wagener, M.; Gasteiger, J. Superposition of three-dimensional chemical structures allowing for conformafional flexibility by a hybrid method. J. Chem. Inf. Comput. Sci. 1998, 38, 220-232.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 220-232
    • Handschuh, S.1    Wagener, M.2    Gasteiger, J.3
  • 27
    • 0011466073 scopus 로고    scopus 로고
    • Multiobjective approach to combinatorial library design
    • National Meeting of the American Chemical Society, Apr 1, American Chemical Society: Washington, DC; S 221: 75-COMP
    • Gillet, V.J.; Khatib, W.; Willett, P.; Fleming, P.J.; Green, D.V.S. Multiobjective approach to combinatorial library design. Abstracts of Papers, Part 1, National Meeting of the American Chemical Society, Apr 1, 2001; American Chemical Society: Washington, DC; S 221: 75-COMP.
    • (2001) Abstracts of Papers, Part 1
    • Gillet, V.J.1    Khatib, W.2    Willett, P.3    Fleming, P.J.4    Green, D.V.S.5
  • 28
    • 0011507944 scopus 로고    scopus 로고
    • International Patent Application No. PCT/GB01/05347
    • International Patent Application No. PCT/GB01/05347.
  • 31
    • 0033217178 scopus 로고    scopus 로고
    • Implementation of a system for reagent selection, library enumeration, profiling and design
    • Leach, A.R.; Bradshaw, J.; Green, D.V.S.; Harm, M.; Delany, J.J. III. Implementation of a system for reagent selection, library enumeration, profiling and design. J. Chem. Inf. Comput. Sci. 1999, 39, 1161-1172.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1161-1172
    • Leach, A.R.1    Bradshaw, J.2    Green, D.V.S.3    Harm, M.4    Delany J.J. III5
  • 33
    • 0011420510 scopus 로고    scopus 로고
    • 2 is available from Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121
    • 2 is available from Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121.


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