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Volumn 13, Issue 3, 2011, Pages 223-231

Compound acquisition and prioritization algorithm for constructing structurally diverse compound libraries

Author keywords

BCUT descriptor; compound acquisition; diversity analysis

Indexed keywords

ALGORITHM; ARTICLE; COMBINATORIAL CHEMISTRY;

EID: 79955857749     PISSN: 21568952     EISSN: None     Source Type: Journal    
DOI: 10.1021/co100033m     Document Type: Article
Times cited : (12)

References (27)
  • 1
    • 0001073278 scopus 로고    scopus 로고
    • The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
    • Beno, B. R.; Mason, J. S. The design of combinatorial libraries using properties and 3D pharmacophore fingerprints Drug Discovery Today 2001, 6 (5) 251-258
    • (2001) Drug Discovery Today , vol.6 , Issue.5 , pp. 251-258
    • Beno, B.R.1    Mason, J.S.2
  • 2
    • 78649386109 scopus 로고    scopus 로고
    • Exploiting PubChem for virtual screening
    • Xie, X.-Q. Exploiting PubChem for virtual screening Expert Opin. Drug Discovery 2010, 5, 1205-1220
    • (2010) Expert Opin. Drug Discovery , vol.5 , pp. 1205-1220
    • Xie, X.-Q.1
  • 3
    • 44949243928 scopus 로고    scopus 로고
    • New directions in library design and analysis
    • Gillet, V. J. New directions in library design and analysis Curr. Opin. Chem. Biol. 2008, 12 (3) 372-8
    • (2008) Curr. Opin. Chem. Biol. , vol.12 , Issue.3 , pp. 372-8
    • Gillet, V.J.1
  • 4
    • 33644861784 scopus 로고    scopus 로고
    • Diversity in medicinal chemistry space
    • Gorse, A. D. Diversity in medicinal chemistry space Curr. Top. Med. Chem. 2006, 6 (1) 3-18
    • (2006) Curr. Top. Med. Chem. , vol.6 , Issue.1 , pp. 3-18
    • Gorse, A.D.1
  • 5
    • 33645265985 scopus 로고    scopus 로고
    • Clustering Methods and Their Uses in Computational Chemistry
    • Lipkowitz, K. B.; Boyd, D. B., Eds.; John Wiley & Sons, Inc.: New York
    • Downs, G. M.; Barnard, J. M. Clustering Methods and Their Uses in Computational Chemistry. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; John Wiley & Sons, Inc.: New York, 2003; Vol 18, pp 1-40.
    • (2003) Reviews in Computational Chemistry , vol.18 , pp. 1-40
    • Downs, G.M.1    Barnard, J.M.2    Lipkowitz, K.B.3    Boyd, D.B.4
  • 6
  • 8
    • 0030815955 scopus 로고    scopus 로고
    • Designing combinatorial library mixtures using a genetic algorithm
    • DOI 10.1021/jm970033y
    • Brown, R. D.; Martin, Y. C. Designing combinatorial library mixtures using a genetic algorithm J. Med. Chem. 1997, 40 (15) 2304-2313 (Pubitemid 27342565)
    • (1997) Journal of Medicinal Chemistry , vol.40 , Issue.15 , pp. 2304-2313
    • Brown, R.D.1    Martin, Y.C.2
  • 12
    • 0024715264 scopus 로고
    • Molecular Identification Number for Substructure Searches
    • Burden, F. R. Molecular Identification Number for Substructure Searches J. Chem. Inf. Comput. Sci. 1989, 29, 225-227
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 225-227
    • Burden, F.R.1
  • 14
    • 0034322113 scopus 로고    scopus 로고
    • Classification of Kinase Inhibitors Using BCUT Descriptors
    • Pirard, B.; Pickett, S. D. Classification of Kinase Inhibitors Using BCUT Descriptors J. Chem. Inf. Comput. Sci. 2000, 40 (6) 1431-1440
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , Issue.6 , pp. 1431-1440
    • Pirard, B.1    Pickett, S.D.2
  • 15
    • 0035263417 scopus 로고    scopus 로고
    • Application of BCUT metrics and genetic algorithm in binary QSAR analysis
    • DOI 10.1021/ci000306p
    • Gao, H. Application of BCUT metrics and genetic algorithm in binary QSAR analysis J. Chem. Inf. Comput. Sci. 2001, 41 (2) 402-407 (Pubitemid 32408657)
    • (2001) Journal of Chemical Information and Computer Sciences , vol.41 , Issue.2 , pp. 402-407
    • Gao, H.1
  • 17
    • 0001923937 scopus 로고    scopus 로고
    • Design and diversity analysis of large combinatorial libraries using cell-based methods
    • Schnur, D. Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods J. Chem. Inf. Comput. Sci. 1999, 39 (1) 36-45 (Pubitemid 129676555)
    • (1999) Journal of Chemical Information and Computer Sciences , vol.39 , Issue.1 , pp. 36-45
    • Schnur, D.1
  • 18
    • 42149150001 scopus 로고    scopus 로고
    • Data mining a small molecule drug screening representative subset from NIH PubChem
    • Xie, X. Q.; Chen, J. Z. Data mining a small molecule drug screening representative subset from NIH PubChem J. Chem. Inf. Model. 2008, 48 (3) 465-475
    • (2008) J. Chem. Inf. Model. , vol.48 , Issue.3 , pp. 465-475
    • Xie, X.Q.1    Chen, J.Z.2
  • 19
    • 67650650984 scopus 로고    scopus 로고
    • Construction of a Bicyclic β-Benzyloxy and β-Hydroxy Amide Library through a Multicomponent Cyclization Reaction
    • Zhang, L.; Xiao, Q.; Ma, C.; Xie, X.-Q.; Floreancig, P. E. Construction of a Bicyclic β-Benzyloxy and β-Hydroxy Amide Library through a Multicomponent Cyclization Reaction J. Comb. Chem. 2009, 11 (4) 640-644
    • (2009) J. Comb. Chem. , vol.11 , Issue.4 , pp. 640-644
    • Zhang, L.1    Xiao, Q.2    Ma, C.3    Xie, X.-Q.4    Floreancig, P.E.5
  • 20
    • 79955866120 scopus 로고    scopus 로고
    • Version 6.3.2; Tripos, Inc.: St. Louis, MO,; CI800276T.
    • DiverseSolutions, Version 6.3.2; Tripos, Inc.: St. Louis, MO, 2005; CI800276T.
    • (2005) DiverseSolutions
  • 21
    • 0037230507 scopus 로고    scopus 로고
    • Partitioning methods for the identification of active molecules
    • DOI 10.2174/0929867033457881
    • Stahura, F. L.; Bajorath, J. Partitioning methods for the identification of active molecules Curr. Med. Chem. 2003, 10 (8) 707-15 (Pubitemid 36348090)
    • (2003) Current Medicinal Chemistry , vol.10 , Issue.8 , pp. 707-715
    • Stahura, F.L.1    Bajorath, J.2
  • 22
    • 79955841370 scopus 로고    scopus 로고
    • Tripos, Inc.: St. Louis, MO
    • Tripos Selector Manual; Tripos, Inc.: St. Louis, MO, 2007; pp 134-135.
    • (2007) Tripos Selector Manual , pp. 134-135
  • 23
    • 42949160050 scopus 로고    scopus 로고
    • Natural products as leads to potential drugs: An old process or the new hope for drug discovery?
    • DOI 10.1021/jm0704090
    • Newman, D. J. Natural Products as Leads to Potential Drugs: An Old Process or the New Hope for Drug Discovery? J. Med. Chem. 2008, 51 (9) 2589-2599 (Pubitemid 351620778)
    • (2008) Journal of Medicinal Chemistry , vol.51 , Issue.9 , pp. 2589-2599
    • Newman, D.J.1
  • 24
    • 43049183607 scopus 로고    scopus 로고
    • Natural products as a robust source of new drugs and drug leads: Past successes and present day issues
    • Rishton, G. M. Natural products as a robust source of new drugs and drug leads: past successes and present day issues Am. J. Cardiol. 2008, 101 (10A) 43D-49D
    • (2008) Am. J. Cardiol. , vol.101 , Issue.10 A
    • Rishton, G.M.1
  • 25
    • 79955827085 scopus 로고
    • MDL information Systems: San Leandro, CA
    • MACCS keys; MDL information Systems: San Leandro, CA, 1984.
    • (1984) MACCS Keys
  • 26
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • DOI 10.1016/S0169-409X(00)00129-0, PII S0169409X00001290
    • 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. 2001, 46 (1-3) 3-26 (Pubitemid 33653411)
    • (2000) Advanced Drug Delivery Reviews , vol.46 , Issue.1-3 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 27
    • 77950571108 scopus 로고    scopus 로고
    • New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
    • Baell, J. B.; Holloway, G. A. New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays J. Med. Chem. 2010, 53 (7) 2719-2740
    • (2010) J. Med. Chem. , vol.53 , Issue.7 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.