메뉴 건너뛰기




Volumn , Issue , 2007, Pages 1-295

Chemoinformatics: Theory, practice, & products

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84891455377     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1007/1-4020-5001-1     Document Type: Book
Times cited : (35)

References (54)
  • 1
    • 0036589284 scopus 로고    scopus 로고
    • Multiobjective optimization of combinatorial libraries
    • Agrafiotis DK (2002) Multiobjective optimization of combinatorial libraries. J Comput Aided Mol Des 16:335-356.
    • (2002) J Comput Aided Mol des , vol.16 , pp. 335-356
    • Agrafiotis, D.K.1
  • 2
    • 0035871891 scopus 로고    scopus 로고
    • Multi-dimensional scaling and visualization of large molecular similarity tables
    • Agrafiotis DK, Rassokhin DN, Lobanov VS (2001) Multi-dimensional scaling and visualization of large molecular similarity tables. J Comput Chem 22:488-500.
    • (2001) J Comput Chem , vol.22 , pp. 488-500
    • Agrafiotis, D.K.1    Rassokhin, D.N.2    Lobanov, V.S.3
  • 3
    • 0036835460 scopus 로고    scopus 로고
    • Integration of virtual and high-throughput screening
    • Bajorath J (2002) Integration of virtual and high-throughput screening. Nat Rev Drug Discov 1:882-894.
    • (2002) Nat Rev Drug Discov , vol.1 , pp. 882-894
    • Bajorath, J.1
  • 4
    • 0842284511 scopus 로고    scopus 로고
    • Understanding chemoinformatics: A unifying approach
    • Bajorath J (2004) Understanding chemoinformatics: a unifying approach. Drug Discov Today 9:13-14.
    • (2004) Drug Discov Today , vol.9 , pp. 13-14
    • Bajorath, J.1
  • 5
    • 0000242652 scopus 로고    scopus 로고
    • Chemoinformatics: What is it and how does it impact drug discovery
    • Brown FK (1998) Chemoinformatics: what is it and how does it impact drug discovery. Annu Rep Med Chem 33:375-384.
    • (1998) Annu Rep Med Chem , vol.33 , pp. 375-384
    • Brown, F.K.1
  • 6
    • 0033981358 scopus 로고    scopus 로고
    • Computational methods for the prediction of "drug-likeness"
    • Clark DE, Picket SD (2000) Computational methods for the prediction of "drug-likeness". Drug Discov Today 5:49-58.
    • (2000) Drug Discov Today , vol.5 , pp. 49-58
    • Clark, D.E.1    Picket, S.D.2
  • 7
    • 0016381211 scopus 로고
    • Substructural analysis: A novel approach to the problem of drug design
    • Cramer RD III, Redl G, Berkoff CE (1974) Substructural analysis: a novel approach to the problem of drug design. J Med Chem 17:533-535.
    • (1974) J Med Chem , vol.17 , pp. 533-535
    • Cramer III, R.D.1    Redl, G.2    Berkoff, C.E.3
  • 8
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA) 1. Effect of shape on binding of steriods to carrier proteins
    • Cramer RD III, Patterson DE, Bunce JD (1988) Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steriods to carrier proteins. J Am Chem Soc 110:5959-5967.
    • (1988) J Am Chem Soc 110 , pp. 5959-5967
    • Cramer III, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 9
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of drug absorption using multivariate statistics
    • Egan WJ, Merz KM Jr, Baldwin JJ (2000) Prediction of drug absorption using multivariate statistics. J Med Chem 43:3867-3877.
    • (2000) J Med Chem , vol.43 , pp. 3867-3877
    • Egan, W.J.1    Merz Jr., K.M.2    Baldwin, J.J.3
  • 10
    • 0027640931 scopus 로고
    • Genetic algorithms-Principles of natural selection applied to computation
    • Forrest S (1993) Genetic algorithms-Principles of natural selection applied to computation. Science 261:872-878.
    • (1993) Science , vol.261 , pp. 872-878
    • Forrest, S.1
  • 11
    • 33947485697 scopus 로고
    • A mathematical contribution to structure-activity studies
    • Free SM Jr, Wilson JW (1964) A mathematical contribution to structure-activity studies. J Med Chem 7:395-399.
    • (1964) J Med Chem , vol.7 , pp. 395-399
    • Free Jr., S.M.1    Wilson, J.W.2
  • 12
    • 0036589464 scopus 로고    scopus 로고
    • Reactant-and product-based approaches to the design of combinatorial libraries
    • Gillet VJ (2002) Reactant-and product-based approaches to the design of combinatorial libraries. J Comput Aided Mol Des 16:371-380.
    • (2002) J Comput Aided Mol des , vol.16 , pp. 371-380
    • Gillet, V.J.1
  • 13
    • 0036489455 scopus 로고    scopus 로고
    • Combinatorial library design using multiobjective genetic algorithm
    • Gillet VJ, Khatib W, Willet P et al. (2002) Combinatorial library design using multiobjective genetic algorithm. J Chem Inf Comput Sci 42:375-385.
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 375-385
    • Gillet, V.J.1    Khatib, W.2    Willet, P.3
  • 15
    • 1842679452 scopus 로고    scopus 로고
    • Molecular similarity analysis and virtual screening by mapping of consensus positions in binary-transformed chemical descriptor spaces with variable dimensionality
    • Godden JW, Furr JR, Xue L et al. (2004) Molecular similarity analysis and virtual screening by mapping of consensus positions in binary-transformed chemical descriptor spaces with variable dimensionality. J Chem Inf Comput Sci 44:21-29.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 21-29
    • Godden, J.W.1    Furr, J.R.2    Xue, L.3
  • 16
    • 0001462919 scopus 로고
    • Three-dimensional pharmacophore pattern searching
    • Springer-Verlag, Berlin
    • Gund P (1977) Three-dimensional pharmacophore pattern searching. In: Hahn FE (ed), Progress in molecular and subcellular biology, vol 5. Springer-Verlag, Berlin, pp 117-142.
    • (1977) Hahn FE (Ed), Progress in Molecular and Subcellular Biology , vol.5 , pp. 117-142
    • Gund, P.1
  • 17
    • 0033178896 scopus 로고    scopus 로고
    • Chemoinformatics-A new name for an old problem
    • Hann M, Green R (1999) Chemoinformatics-a new name for an old problem? Curr Opin Chem Biol 3:379-383.
    • (1999) C. Urr Opin Chem Biol , vol.3 , pp. 379-383
    • Hann, M.1    Green, R.2
  • 18
    • 0040914011 scopus 로고
    • R-s-p analysis A method for the correlation of biological activity and chemical structure
    • Hansch C, Fujita T (1964) r-s-p analysis. A method for the correlation of biological activity and chemical structure. J Am Chem Soc 86:1616-1626.
    • (1964) J Am Chem Soc , vol.86 , pp. 1616-1626
    • Hansch, C.1    Fujita, T.2
  • 19
    • 33847086085 scopus 로고
    • A QSAR investigation of dihydrofolate reductase inhibition by Baker triazines based upon molecular shape Analysis
    • Hopfinger AJ (1980) A QSAR investigation of dihydrofolate reductase inhibition by Baker triazines based upon molecular shape Analysis. J Am Chem Soc 102:7196-7206.
    • (1980) J Am Chem Soc , vol.102 , pp. 7196-7206
    • Hopfinger, A.J.1
  • 20
    • 0030700312 scopus 로고    scopus 로고
    • Construction of 3D-QSAR models using the 4D-QSAR analysis formalism
    • Hopfinger AJ, Wang S, Tokarski JS et al. (1997) Construction of 3D-QSAR models using the 4D-QSAR analysis formalism. J Am Chem Soc 119:10509-10524.
    • (1997) J Am Chem Soc , vol.119 , pp. 10509-10524
    • Hopfinger, A.J.1    Wang, S.2    Tokarski, J.S.3
  • 21
    • 0015680655 scopus 로고
    • Clustering using a similarity measure based on shared near neighbors
    • Jarvis RA, Patrick EA (1973) Clustering using a similarity measure based on shared near neighbors. IEEE Trans Comput C22:1025-1034.
    • (1973) IEEE Trans Comput , vol.C22 , pp. 1025-1034
    • Jarvis, R.A.1    Patrick, E.A.2
  • 23
    • 1842777587 scopus 로고    scopus 로고
    • Kappa shape indices for similarity analysis
    • Kier LB (1997) Kappa shape indices for similarity analysis. Med Chem Res 7:394-406.
    • (1997) Med Chem Res , vol.7 , pp. 394-406
    • Kier, L.B.1
  • 24
    • 9144270576 scopus 로고    scopus 로고
    • Computational techniques for diversity analysis and compound classification
    • Kitchen DB, Stahura FL, Bajorath J (2004) Computational techniques for diversity analysis and compound classification. Mini Rev Med Chem 4:1029-1039.
    • (2004) Mini Rev Med Chem , vol.4 , pp. 1029-1039
    • Kitchen, D.B.1    Stahura, F.L.2    Bajorath, J.3
  • 25
    • 0035273557 scopus 로고    scopus 로고
    • Estimation of aqueous solubility of organic molecules by the group contribution approach
    • Klopman G, Zhao H (2001) Estimation of aqueous solubility of organic molecules by the group contribution approach. J Chem Inf Comput Sci 41:439-445.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 439-445
    • Klopman, G.1    Zhao, H.2
  • 27
    • 0032605748 scopus 로고    scopus 로고
    • Binary QSAR: A new method for the determination of quantitative structure activity relationships
    • Labute P (1999) Binary QSAR: a new method for the determination of quantitative structure activity relationships. Pac Symp Biocomput 4:444-455.
    • (1999) Pac Symp Biocomput , vol.4 , pp. 444-455
    • Labute, P.1
  • 28
    • 0002046725 scopus 로고    scopus 로고
    • Dissimilarity-based compound selection techniques
    • Lajiness MS (1997) Dissimilarity-based compound selection techniques. Perspect Drug Discov Des 7/8:65-84.
    • (1997) Perspect Drug Discov des , vol.7-8 , pp. 65-84
    • Lajiness, M.S.1
  • 29
    • 3242657512 scopus 로고    scopus 로고
    • Strategies for the identification and generation of informative compound sets
    • Lajiness MS, Shanmugasundaram V (2004) Strategies for the identification and generation of informative compound sets. Methods Mol Biol 275:111-130, 2004.
    • (2004) Methods Mol Biol , vol.275 , pp. 111-130
    • Lajiness, M.S.1    Shanmugasundaram, V.2
  • 30
    • 0032058905 scopus 로고    scopus 로고
    • RECAP-retrosynthetic combinatorial analysis procedure: A powerful new synthetic technique for identifying privileged molecular fragments with useful application in combinatorial chemistry
    • Lewell XQ, Judd DB, Watson SP, Hann MM (1998) RECAP-retrosynthetic combinatorial analysis procedure: a powerful new synthetic technique for identifying privileged molecular fragments with useful application in combinatorial chemistry. J Chem Inf Comput Sci 38:511-522.
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 511-522
    • Lewell, X.Q.1    Judd, D.B.2    Watson, S.P.3    Hann, M.M.4
  • 31
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 23:3-25.
    • (1997) Adv Drug Deliv Rev , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 32
    • 0028953765 scopus 로고
    • Measuring diversity: Experimental design of combinatorial libraries for drug discovery
    • Martin EJ, Blaney JM, Siani MA et al. (1995) Measuring diversity: experimental design of combinatorial libraries for drug discovery. J Med Chem 38:1431-1436.
    • (1995) J Med Chem , vol.38 , pp. 1431-1436
    • Martin, E.J.1    Blaney, J.M.2    Siani, M.A.3
  • 33
    • 0035349270 scopus 로고    scopus 로고
    • Diverse viewpoints on computational aspects of molecular diversity
    • Martin YC (2001) Diverse viewpoints on computational aspects of molecular diversity. J Comb Chem 3:231-250.
    • (2001) J Comb Chem , vol.3 , pp. 231-250
    • Martin, Y.C.1
  • 34
    • 0033606988 scopus 로고    scopus 로고
    • New 4-point pharmacophore method for molecular similarity and diversity applications: Overview over the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures
    • Mason JS, Morize I, Menard PR et al. (1999) New 4-point pharmacophore method for molecular similarity and diversity applications: overview over the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. J Med Chem 42:3251-3264.
    • (1999) J Med Chem , vol.42 , pp. 3251-3264
    • Mason, J.S.1    Morize, I.2    Menard, P.R.3
  • 35
    • 0037404468 scopus 로고    scopus 로고
    • Selection criteria for drug-like compounds
    • Muegge I (2003) Selection criteria for drug-like compounds. Med Res Rev 23:302-321.
    • (2003) Med Res Rev , vol.23 , pp. 302-321
    • Muegge, I.1
  • 37
    • 0037439447 scopus 로고    scopus 로고
    • Non-lead-likeness and lead-likeness in biochemical screening
    • Rishton GM (2003) Non-lead-likeness and lead-likeness in biochemical screening. Drug Discov Today 8:86-96.
    • (2003) Drug Discov Today , vol.8 , pp. 86-96
    • Rishton, G.M.1
  • 38
    • 0001010920 scopus 로고    scopus 로고
    • LeadScope: Software for exploring large sets of screening data
    • Roberts G, Myatt GJ, Johnson WP et al. (2000) LeadScope: software for exploring large sets of screening data. J Chem Inf Comput Sci 40:1302-1314.
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 1302-1314
    • Roberts, G.1    Myatt, G.J.2    Johnson, W.P.3
  • 39
    • 0033217466 scopus 로고    scopus 로고
    • Analysis of a large structure/biological activity data set using recursive partitioning
    • Rusinko A III, Farmen MW, Lambert CG et al. (1999) Analysis of a large structure/biological activity data set using recursive partitioning. J Chem Inf Comput Sci 39:1017-1026.
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 1017-1026
    • Cramer III, R.D.1    Farmen, M.W.2    Lambert, C.G.3
  • 40
    • 3242672755 scopus 로고    scopus 로고
    • Approaches to target class combinatorial library design
    • Schnur D, Beno BR, Good A, Tebben A (2004) Approaches to target class combinatorial library design. Methods Mol Biol 275:355-377.
    • (2004) Methods Mol Biol , vol.275 , pp. 355-377
    • Schnur, D.1    Beno, B.R.2    Good, A.3    Tebben, A.4
  • 41
    • 0037082199 scopus 로고    scopus 로고
    • The emerging importance of predictive ADME simulation in drug discovery
    • Selick HE, Beresford AP, Tarbit MH (2002) The emerging importance of predictive ADME simulation in drug discovery. Drug Discov Today 7:109-116.
    • (2002) Drug Discov Today , vol.7 , pp. 109-116
    • Selick, H.E.1    Beresford, A.P.2    Tarbit, M.H.3
  • 42
    • 0036740917 scopus 로고    scopus 로고
    • Why do we need so many chemical similarity search methods
    • Sheridan RP, Kearsley SK (2002) Why do we need so many chemical similarity search methods? Drug Discov Today 7:903-911.
    • (2002) Drug Discov Today , vol.7 , pp. 903-911
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 44
    • 10344253046 scopus 로고
    • Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies
    • Stanton DT, Jurs PC (1990) Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies. Anal Chem 62:2323-2329.
    • (1990) Anal Chem , vol.62 , pp. 2323-2329
    • Stanton, D.T.1    Jurs, P.C.2
  • 45
    • 0035913053 scopus 로고    scopus 로고
    • Volume learning algorithm artificial neural networks for 3D-QSAR studies
    • Tetko IV, Kovalishyn VV, Livingstone DJ (2001) Volume learning algorithm artificial neural networks for 3D-QSAR studies. J Med Chem 44:2411-2420.
    • (2001) J Med Chem , vol.44 , pp. 2411-2420
    • Tetko, I.V.1    Kovalishyn, V.V.2    Livingstone, D.J.3
  • 46
    • 0001074001 scopus 로고    scopus 로고
    • Handbook of molecular descriptors
    • Mannhold R, Kubinyi H, Timmerman H (eds). WILEY-VCH, Weinheim.
    • Todeschini R, Consonni V (2000) Handbook of molecular descriptors. In: Mannhold R, Kubinyi H, Timmerman H (eds), Methods and principles in medicinal chemistry 11. WILEY-VCH, Weinheim.
    • (2000) Methods and Principles in Medicinal Chemistry , vol.11
    • Todeschini, R.1    Consonni, V.2
  • 48
    • 84944178665 scopus 로고
    • Hierarchical grouping to optimize an objective function
    • Ward JH (1963) Hierarchical grouping to optimize an objective function. J Am Stat Assoc 58:236-244.
    • (1963) J Am Stat Assoc , vol.58 , pp. 236-244
    • Ward, J.H.1
  • 49
    • 0037365194 scopus 로고    scopus 로고
    • Active learning with support vector machines in the drug discovery process
    • Warmuth MK, Liao J, Rätsch G et al. (2003) Active learning with support vector machines in the drug discovery process. J Chem Inf Comput Sci 43:667-673.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 667-673
    • Warmuth, M.K.1    Liao, J.2    Rätsch, G.3
  • 50
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger D (1988) SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 28:31-36.
    • (1988) J Chem Inf Comput Sci , vol.28 , pp. 31-36
    • Weininger, D.1
  • 51
    • 0345091174 scopus 로고
    • A review of chemical structure retrieval systems
    • Willett P (1987) A review of chemical structure retrieval systems. J Chemometrics 1:139-155.
    • (1987) J Chemometrics , vol.1 , pp. 139-155
    • Willett, P.1
  • 52
    • 3543147086 scopus 로고
    • Recent trends in hierarchic document clustering: A critical review
    • Willett P (1988) Recent trends in hierarchic document clustering: a critical review. Inf Process Manag 24:577-597.
    • (1988) Inf Process Manag , vol.24 , pp. 577-597
    • Willett, P.1
  • 53
    • 0034181655 scopus 로고    scopus 로고
    • Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm
    • Xue L, Bajorath J (2000) Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm. J Chem Inf Comput Sci 40:667-673.
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 667-673
    • Xue, L.1    Bajorath, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.