메뉴 건너뛰기




Volumn 10, Issue 3, 2013, Pages

Multi-objective optimization methods in drug design

Author keywords

[No Author keywords available]

Indexed keywords

SELECTIVE ESTROGEN RECEPTOR MODULATOR;

EID: 84879221884     PISSN: None     EISSN: 17406749     Source Type: Journal    
DOI: 10.1016/j.ddtec.2013.02.001     Document Type: Review
Times cited : (161)

References (37)
  • 2
    • 34249109971 scopus 로고    scopus 로고
    • Molecular optimization using computational multi-objective methods
    • C.A. Nicolaou Molecular optimization using computational multi-objective methods Curr. Opin. Drug Discov. Dev. 10 2007 316 324
    • (2007) Curr. Opin. Drug Discov. Dev. , vol.10 , pp. 316-324
    • Nicolaou, C.A.1
  • 3
    • 85016037985 scopus 로고    scopus 로고
    • Efficient strategies for lead optimization by simultaneously addressing affinity, selectivity and pharmacokinetic parameters
    • T. Oprea, Wiley-VCH
    • K-H. Baringhaus, and H. Matter Efficient strategies for lead optimization by simultaneously addressing affinity, selectivity and pharmacokinetic parameters T. Oprea, Chemoinformatics in Drug Discovery 2004 Wiley-VCH 333 379
    • (2004) Chemoinformatics in Drug Discovery , pp. 333-379
    • Baringhaus, K.-H.1    Matter, H.2
  • 4
    • 57549088552 scopus 로고    scopus 로고
    • Desirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries
    • M. Cruz-Monteagudo Desirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries J. Comb. Chem. 10 2008 897 913
    • (2008) J. Comb. Chem. , vol.10 , pp. 897-913
    • Cruz-Monteagudo, M.1
  • 5
    • 0033318858 scopus 로고    scopus 로고
    • Multiobjective evolutionary algorithms: A comparative case study and the strength Pareto approach
    • E. Zitzler, and L. Thiele Multiobjective evolutionary algorithms: a comparative case study and the strength Pareto approach IEEE Trans. Evol. Comput. 3 1999 257 271
    • (1999) IEEE Trans. Evol. Comput. , vol.3 , pp. 257-271
    • Zitzler, E.1    Thiele, L.2
  • 6
    • 0036530772 scopus 로고    scopus 로고
    • A fast elitist multi-objective genetic algorithm: NSGA-II
    • K. Deb A fast elitist multi-objective genetic algorithm: NSGA-II IEEE Trans. Evol. Comput. 6 2000 182 197
    • (2000) IEEE Trans. Evol. Comput. , vol.6 , pp. 182-197
    • Deb, K.1
  • 7
    • 65249111062 scopus 로고    scopus 로고
    • De novo drug design using multi-objective evolutionary graphs
    • C.A. Nicolaou De novo drug design using multi-objective evolutionary graphs J. Chem. Inf. Model. 49 2009 295 307
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 295-307
    • Nicolaou, C.A.1
  • 8
    • 79959715338 scopus 로고    scopus 로고
    • A molecular informatics view on best practice in multi-parameter compound optimization
    • S.J. Lusher A molecular informatics view on best practice in multi-parameter compound optimization Drug Discov. Today 16 2011 555 568
    • (2011) Drug Discov. Today , vol.16 , pp. 555-568
    • Lusher, S.J.1
  • 9
    • 80052071915 scopus 로고    scopus 로고
    • Strategies of multi-objective optimization in drug discovery and development
    • O. Nicolotti Strategies of multi-objective optimization in drug discovery and development Expert Opin. Drug Discov. 6 2011 871 884
    • (2011) Expert Opin. Drug Discov. , vol.6 , pp. 871-884
    • Nicolotti, O.1
  • 10
    • 0037038314 scopus 로고    scopus 로고
    • Multiobjective optimization in quantitative structure-activity relationships: Deriving accurate and interpretable QSARs
    • O. Nicolotti Multiobjective optimization in quantitative structure-activity relationships: deriving accurate and interpretable QSARs J. Med. Chem. 45 2002 5069 5080
    • (2002) J. Med. Chem. , vol.45 , pp. 5069-5080
    • Nicolotti, O.1
  • 11
    • 70350512848 scopus 로고    scopus 로고
    • Improving quantitative structure-activity relationships through multi-objective optimization
    • O. Nicolotti Improving quantitative structure-activity relationships through multi-objective optimization J. Chem. Inf. Model. 49 2009 2290 2302
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 2290-2302
    • Nicolotti, O.1
  • 12
    • 77956874635 scopus 로고    scopus 로고
    • Rationalizing fragment based drug discovery for BACE1: Insights from FB-QSAR, FB-QSSR, multi-objective (MO-QSPR) and MIF studies
    • P. Manoharan Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi-objective (MO-QSPR) and MIF studies J. Comput. Aided Mol. Des. 24 2010 843 864
    • (2010) J. Comput. Aided Mol. Des. , vol.24 , pp. 843-864
    • Manoharan, P.1
  • 13
    • 76049126653 scopus 로고    scopus 로고
    • Multi-objective feature selection in QSAR using a machine learning approach
    • A.J. Soto Multi-objective feature selection in QSAR using a machine learning approach QSAR Comb. Sci. 28 2009 1509 1523
    • (2009) QSAR Comb. Sci. , vol.28 , pp. 1509-1523
    • Soto, A.J.1
  • 14
    • 84879246022 scopus 로고    scopus 로고
    • Evolving toxicity models using multigene symbolic regression and multiple objectives
    • C. Hii Evolving toxicity models using multigene symbolic regression and multiple objectives Int. J. Mach. Learn. Comput. 1 2011 30 35
    • (2011) Int. J. Mach. Learn. Comput. , vol.1 , pp. 30-35
    • Hii, C.1
  • 15
    • 42149090634 scopus 로고    scopus 로고
    • Structure-activity landscape index: Identifying and quantifying activity cliffs
    • R. Guha, and J.H. VanDrie Structure-activity landscape index: identifying and quantifying activity cliffs J. Chem. Inf. Model. 48 2008 646 658
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 646-658
    • Guha, R.1    Vandrie, J.H.2
  • 16
    • 84867783524 scopus 로고    scopus 로고
    • Identification of multitarget activity ridges in high-dimensional bioactivity spaces
    • D. Gupta-Ostermann, and J. Bajorath Identification of multitarget activity ridges in high-dimensional bioactivity spaces J. Chem. Inf. Model. 52 2012 2579 2586
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 2579-2586
    • Gupta-Ostermann, D.1    Bajorath, J.2
  • 17
    • 79960362109 scopus 로고    scopus 로고
    • Comprehensive analysis of single- and multi-target activity cliffs formed by currently available bioactive compounds
    • A.M. Wassermann Comprehensive analysis of single- and multi-target activity cliffs formed by currently available bioactive compounds Chem. Biol. Drug Des. 78 2011 224 228
    • (2011) Chem. Biol. Drug Des. , vol.78 , pp. 224-228
    • Wassermann, A.M.1
  • 18
    • 80053327464 scopus 로고    scopus 로고
    • Multitarget structure-activity relationships characterized by activity-difference maps and consensus similarity measure
    • J.L. Medina-Franco Multitarget structure-activity relationships characterized by activity-difference maps and consensus similarity measure J. Chem. Inf. Model. 51 2011 2427 2439
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 2427-2439
    • Medina-Franco, J.L.1
  • 19
    • 77649182705 scopus 로고    scopus 로고
    • Unveiling the role of network and systems biology in drug discovery
    • A. Pujol Unveiling the role of network and systems biology in drug discovery Trends Pharmacol. Sci. 31 2010 115 123
    • (2010) Trends Pharmacol. Sci. , vol.31 , pp. 115-123
    • Pujol, A.1
  • 22
    • 65449150253 scopus 로고    scopus 로고
    • An effective docking strategy for virtual screening based on multi-objective optimization algorithm
    • H. Li An effective docking strategy for virtual screening based on multi-objective optimization algorithm BMC Bioinform. 10 2009 58
    • (2009) BMC Bioinform. , vol.10 , pp. 58
    • Li, H.1
  • 23
    • 0035025191 scopus 로고    scopus 로고
    • DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
    • T.J. Ewing DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases J. Comput. Aided Mol. Des. 15 2001 411 428
    • (2001) J. Comput. Aided Mol. Des. , vol.15 , pp. 411-428
    • Ewing, T.J.1
  • 24
    • 2942700379 scopus 로고    scopus 로고
    • Graph-based. genetic algorithm and its application to the multi-objective evolution of median molecules
    • N. Brown Graph-based. genetic algorithm and its application to the multi-objective evolution of median molecules J. Chem. Inf. Model. 44 2004 1079 1087
    • (2004) J. Chem. Inf. Model. , vol.44 , pp. 1079-1087
    • Brown, N.1
  • 26
    • 77954814751 scopus 로고    scopus 로고
    • Evolving molecules using multi-objective optimization: Applying to ADME/Tox
    • S. Ekins Evolving molecules using multi-objective optimization: applying to ADME/Tox Drug Discov. Today 15 2010 410 451
    • (2010) Drug Discov. Today , vol.15 , pp. 410-451
    • Ekins, S.1
  • 27
    • 84864202186 scopus 로고    scopus 로고
    • Multi-objective evolutionary design of adenosine receptor ligands
    • E. van der Horst Multi-objective evolutionary design of adenosine receptor ligands J. Chem. Inf. Model. 52 2012 1713 1721
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 1713-1721
    • Van Der Horst, E.1
  • 28
    • 84861489006 scopus 로고    scopus 로고
    • De novo design of potential RecA inhibitors using multi-objective optimization
    • S. Sengupta, and S. Bandyopadhyay De novo design of potential RecA inhibitors using multi-objective optimization IEEE/ACM Trans. Comput. Biol. Bioinform. 9 2012 1139 1154
    • (2012) IEEE/ACM Trans. Comput. Biol. Bioinform. , vol.9 , pp. 1139-1154
    • Sengupta, S.1    Bandyopadhyay, S.2
  • 29
    • 0036489455 scopus 로고    scopus 로고
    • Combinatorial library design using a multi-objective genetic algorithm
    • V.J. Gillet Combinatorial library design using a multi-objective genetic algorithm J. Chem. Inf. Comput. Sci. 42 2002 375 385
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 375-385
    • Gillet, V.J.1
  • 30
    • 79952202679 scopus 로고    scopus 로고
    • A scalable approach to combinatorial library design
    • J. Zhou, Humana Press Inc.
    • P. Sharma A scalable approach to combinatorial library design J. Zhou, Chemical Library Design, Methods in Molecular Biology Vol. 685 2011 Humana Press Inc. 71 89
    • (2011) Chemical Library Design, Methods in Molecular Biology , vol.685 VOL. , pp. 71-89
    • Sharma, P.1
  • 31
    • 79952198616 scopus 로고    scopus 로고
    • Molecular library design using multi-objective optimization methods
    • J. Zhou, Humana Press Inc.
    • C.A. Nicolaou, and C. Kannas Molecular library design using multi-objective optimization methods J. Zhou, Chemical Library Design, Methods in Molecular Biology 2011 Humana Press Inc. 53 69
    • (2011) Chemical Library Design, Methods in Molecular Biology , pp. 53-69
    • Nicolaou, C.A.1    Kannas, C.2
  • 32
    • 78650210591 scopus 로고    scopus 로고
    • Design of a high fragment efficiency library by molecular graph theory
    • J. Venhorst Design of a high fragment efficiency library by molecular graph theory ACS Med. Chem. Lett. 1 2010 499 503
    • (2010) ACS Med. Chem. Lett. , vol.1 , pp. 499-503
    • Venhorst, J.1
  • 33
    • 79952145881 scopus 로고    scopus 로고
    • Maximum-score diversity selection for early drug discovery
    • T. Meinl Maximum-score diversity selection for early drug discovery J. Chem. Inf. Comput. Sci. 51 2011 237 247
    • (2011) J. Chem. Inf. Comput. Sci. , vol.51 , pp. 237-247
    • Meinl, T.1
  • 34
    • 77953675980 scopus 로고    scopus 로고
    • Moving beyond rules: The development of a central nervous system multi-parameter optimization (CNS MPO) approach to enable alignment of druglike properties
    • T.T. Wager Moving beyond rules: the development of a central nervous system multi-parameter optimization (CNS MPO) approach to enable alignment of druglike properties ACS Chem. Neurosci. 1 2010 435 449
    • (2010) ACS Chem. Neurosci. , vol.1 , pp. 435-449
    • Wager, T.T.1
  • 35
    • 84870037364 scopus 로고    scopus 로고
    • Multi-objective Particle Swarm Optimization: Automated identification of SAR-informative compounds with favorable physicochemical property distributions
    • V. Namasivayam, and J. Bajorath Multi-objective Particle Swarm Optimization: automated identification of SAR-informative compounds with favorable physicochemical property distributions J. Chem. Inf. Model. 52 2012 2848 2855
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 2848-2855
    • Namasivayam, V.1    Bajorath, J.2
  • 37
    • 77954052283 scopus 로고    scopus 로고
    • Systems approaches to polypharmacology and drug discovery
    • A.D.W. Boran Systems approaches to polypharmacology and drug discovery Curr. Opin. Drug Discov. Dev. 13 2010 297 309
    • (2010) Curr. Opin. Drug Discov. Dev. , vol.13 , pp. 297-309
    • Boran, A.D.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.