메뉴 건너뛰기




Volumn 41, Issue 4, 1998, Pages 478-488

Random or rational design? Evaluation of diverse compound subsets from chemical structure databases

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOUND;

EID: 0032509984     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm9700878     Document Type: Article
Times cited : (109)

References (40)
  • 2
    • 0028243847 scopus 로고
    • Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries
    • For recent reviews, see: (a) Gallop, M. A.;Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gordon, E. M. Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries. J. Med. Chem. 1994, 37, 1233-1251. (b) Gordon, E. M.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gallop, M. A. Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions. J. Med. Chem. 1994, 37, 1385-1399. (c) Madden, D.; Krchnak, V.; Lebl, M. Synthetic Combinatorial Libraries; Views on Techniques and Their Applications. Persp. Drug Discovery Des. 1995, 2, 269-285. (d) Ellman, J. A. Design, Synthesis and Evaluation of Small-Molecule Libraries. Acc. Chem. Res. 1996, 29, 132-143. (e) Gordon, E. M.; Gallop, M. A.; Patel, D. V. Strategy and Tactics in Combinatorial Organic Synthesis. Application to Drug Discovery. Acc. Chem. Res. 1996, 29, 144-154.
    • (1994) J. Med. Chem. , vol.37 , pp. 1233-1251
    • Gallop, M.A.1    Barrett, R.W.2    Dower, W.J.3    Fodor, S.P.A.4    Gordon, E.M.5
  • 3
    • 0028318863 scopus 로고
    • Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions
    • For recent reviews, see: (a) Gallop, M. A.;Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gordon, E. M. Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries. J. Med. Chem. 1994, 37, 1233-1251. (b) Gordon, E. M.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gallop, M. A. Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions. J. Med. Chem. 1994, 37, 1385-1399. (c) Madden, D.; Krchnak, V.; Lebl, M. Synthetic Combinatorial Libraries; Views on Techniques and Their Applications. Persp. Drug Discovery Des. 1995, 2, 269-285. (d) Ellman, J. A. Design, Synthesis and Evaluation of Small-Molecule Libraries. Acc. Chem. Res. 1996, 29, 132-143. (e) Gordon, E. M.; Gallop, M. A.; Patel, D. V. Strategy and Tactics in Combinatorial Organic Synthesis. Application to Drug Discovery. Acc. Chem. Res. 1996, 29, 144-154.
    • (1994) J. Med. Chem. , vol.37 , pp. 1385-1399
    • Gordon, E.M.1    Barrett, R.W.2    Dower, W.J.3    Fodor, S.P.A.4    Gallop, M.A.5
  • 4
    • 34249766325 scopus 로고
    • Synthetic Combinatorial Libraries; Views on Techniques and Their Applications
    • For recent reviews, see: (a) Gallop, M. A.;Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gordon, E. M. Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries. J. Med. Chem. 1994, 37, 1233-1251. (b) Gordon, E. M.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gallop, M. A. Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions. J. Med. Chem. 1994, 37, 1385-1399. (c) Madden, D.; Krchnak, V.; Lebl, M. Synthetic Combinatorial Libraries; Views on Techniques and Their Applications. Persp. Drug Discovery Des. 1995, 2, 269-285. (d) Ellman, J. A. Design, Synthesis and Evaluation of Small-Molecule Libraries. Acc. Chem. Res. 1996, 29, 132-143. (e) Gordon, E. M.; Gallop, M. A.; Patel, D. V. Strategy and Tactics in Combinatorial Organic Synthesis. Application to Drug Discovery. Acc. Chem. Res. 1996, 29, 144-154.
    • (1995) Persp. Drug Discovery Des. , vol.2 , pp. 269-285
    • Madden, D.1    Krchnak, V.2    Lebl, M.3
  • 5
    • 2842561522 scopus 로고    scopus 로고
    • Design, Synthesis and Evaluation of Small-Molecule Libraries
    • For recent reviews, see: (a) Gallop, M. A.;Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gordon, E. M. Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries. J. Med. Chem. 1994, 37, 1233-1251. (b) Gordon, E. M.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gallop, M. A. Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions. J. Med. Chem. 1994, 37, 1385-1399. (c) Madden, D.; Krchnak, V.; Lebl, M. Synthetic Combinatorial Libraries; Views on Techniques and Their Applications. Persp. Drug Discovery Des. 1995, 2, 269-285. (d) Ellman, J. A. Design, Synthesis and Evaluation of Small-Molecule Libraries. Acc. Chem. Res. 1996, 29, 132-143. (e) Gordon, E. M.; Gallop, M. A.; Patel, D. V. Strategy and Tactics in Combinatorial Organic Synthesis. Application to Drug Discovery. Acc. Chem. Res. 1996, 29, 144-154.
    • (1996) Acc. Chem. Res. , vol.29 , pp. 132-143
    • Ellman, J.A.1
  • 6
    • 0000074870 scopus 로고    scopus 로고
    • Strategy and Tactics in Combinatorial Organic Synthesis. Application to Drug Discovery
    • For recent reviews, see: (a) Gallop, M. A.;Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gordon, E. M. Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries. J. Med. Chem. 1994, 37, 1233-1251. (b) Gordon, E. M.; Barrett, R. W.; Dower, W. J.; Fodor, S. P. A.; Gallop, M. A. Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions. J. Med. Chem. 1994, 37, 1385-1399. (c) Madden, D.; Krchnak, V.; Lebl, M. Synthetic Combinatorial Libraries; Views on Techniques and Their Applications. Persp. Drug Discovery Des. 1995, 2, 269-285. (d) Ellman, J. A. Design, Synthesis and Evaluation of Small-Molecule Libraries. Acc. Chem. Res. 1996, 29, 132-143. (e) Gordon, E. M.; Gallop, M. A.; Patel, D. V. Strategy and Tactics in Combinatorial Organic Synthesis. Application to Drug Discovery. Acc. Chem. Res. 1996, 29, 144-154.
    • (1996) Acc. Chem. Res. , vol.29 , pp. 144-154
    • Gordon, E.M.1    Gallop, M.A.2    Patel, D.V.3
  • 8
    • 77956847917 scopus 로고
    • Recent Advances in the Generation of Molecular Diversity
    • Moos, W. H.; Green, G. D.; Pavia, M. R. Recent Advances in the Generation of Molecular Diversity. Annu. Rep. Med. Chem. 1993, 28, 315-324.
    • (1993) Annu. Rep. Med. Chem. , vol.28 , pp. 315-324
    • Moos, W.H.1    Green, G.D.2    Pavia, M.R.3
  • 9
    • 0028953765 scopus 로고
    • Measuring Diversity; Experimental Design of Combinatorial Libraries for Drug Discovery
    • Martin, E. J.; Blaney, J. M.; Siani, M. A.; 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.A.3    Spellmeyer, D.C.4    Wong, A.K.5    Moos, W.H.6
  • 11
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood Behavior: A Useful Concept for Validation of Molecular Diversity Descriptors
    • (a) Patterson, D. E.; Cramer, R. D., III; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood Behavior: A Useful Concept for Validation of Molecular Diversity Descriptors. J. Med. Chem. 1996, 39, 3049-3059.
    • (1996) J. Med. Chem. , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer III, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 12
    • 0042048782 scopus 로고
    • Similarity and Cluster Analysis Applied to Molecular Diversity
    • Anaheim, CA, COMP3
    • (b) Brown, R. D.; Bures, M. G.; Martin, Y. C. Similarity and Cluster Analysis Applied to Molecular Diversity. Presented at the American Chemical Society Meeting, Anaheim, CA, 1995; COMP3.
    • (1995) American Chemical Society Meeting
    • Brown, R.D.1    Bures, M.G.2    Martin, Y.C.3
  • 13
    • 0342645323 scopus 로고    scopus 로고
    • Use of Structure-Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
    • (c) Brown, R. D.; Martin, Y. C. Use of Structure-Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-684.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-684
    • Brown, R.D.1    Martin, Y.C.2
  • 14
    • 0030943408 scopus 로고    scopus 로고
    • Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of 2D and 3D Molecular Descriptors
    • (d) Matter, H. Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of 2D and 3D Molecular Descriptors. J. Med. Chem. 1997, 40, 1219-1229.
    • (1997) J. Med. Chem. , vol.40 , pp. 1219-1229
    • Matter, H.1
  • 16
    • 0027183015 scopus 로고
    • 3D-QSAR of Angiotensin-Converting Enzyme and Thermolysin Inhibitors: A Comparison of CoMFA Models Based on Deduced and Experimentally Determined Active Site Geometries
    • DePriest, S. A.; Mayer, D.; Naylor, C. B.; Marshall, G. R. 3D-QSAR of Angiotensin-Converting Enzyme and Thermolysin Inhibitors: A Comparison of CoMFA Models Based on Deduced and Experimentally Determined Active Site Geometries. J. Am. Chem. Soc. 1993, 115, 5372-5384.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 5372-5384
    • DePriest, S.A.1    Mayer, D.2    Naylor, C.B.3    Marshall, G.R.4
  • 18
    • 0022620276 scopus 로고
    • Comparison of Some Measures for the Determination of Intermolecular Structural Similarity
    • (b) Willett, P.; Winterman, V. A. Comparison of Some Measures for the Determination of Intermolecular Structural Similarity. Quant. Struct.-Act. Relat. 1986, 5, 18-25.
    • (1986) Quant. Struct.-Act. Relat. , vol.5 , pp. 18-25
    • Willett, P.1    Winterman, V.A.2
  • 19
    • 0005689810 scopus 로고    scopus 로고
    • Compound Libraries for Lead Discovery
    • Matter, H.; Lassen, D. Compound Libraries for Lead Discovery. Chim. Oggi 1996, 14 (6), 9-15.
    • (1996) Chim. Oggi , vol.14 , Issue.6 , pp. 9-15
    • Matter, H.1    Lassen, D.2
  • 23
    • 0029610459 scopus 로고    scopus 로고
    • A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases
    • Holliday, J. D.; Ranade, S. S.; Willett, P. A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases. QSAR 1996, 14, 501-506.
    • (1996) QSAR , vol.14 , pp. 501-506
    • Holliday, J.D.1    Ranade, S.S.2    Willett, P.3
  • 25
    • 0029233859 scopus 로고
    • Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
    • Taylor, R. Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals. J. Chem. Inf. Comput. Sci. 1995, 35, 59-67.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 59-67
    • Taylor, R.1
  • 26
    • 33751392117 scopus 로고
    • Clustering of Chemical Structures on the Basis of Two-Dimensional Similarity Measures
    • Barnard, J. M.; Downs, G. M. Clustering of Chemical Structures on the Basis of Two-Dimensional Similarity Measures. J. Chem. Inf. Comput. Sci. 1992, 32, 644-649.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 644-649
    • Barnard, J.M.1    Downs, G.M.2
  • 27
    • 0347408360 scopus 로고
    • Tripos, Inc.: St. Louis, MO, and references therein
    • SYBYL 6.2, Ligand-Based Design Manual; Tripos, Inc.: St. Louis, MO, 1995; pp 246-255 and references therein.
    • (1995) SYBYL 6.2, Ligand-Based Design Manual , pp. 246-255
  • 28
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
    • Cramer, R. D., III; Patterson, D. E.; Bunce, J. E. Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer III, R.D.1    Patterson, D.E.2    Bunce, J.E.3
  • 30
    • 0003476917 scopus 로고
    • ESCOM: Leiden, The Netherlands. This includes many applications and cross-references of the CoMFA methodology in medicinal chemistry
    • 3D-QSAR in Drug Design. Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM: Leiden, The Netherlands, 1993. This includes many applications and cross-references of the CoMFA methodology in medicinal chemistry.
    • (1993) 3D-QSAR in Drug Design. Theory, Methods and Applications
    • Kubinyi, H.1
  • 34
    • 0028454829 scopus 로고
    • Extending the Trend Vector: The Trend Matrix and Sample-Based Partial Least Squares
    • Sheridan, R. P.; Nachbar, R. B.; Bush, B. L. Extending the Trend Vector: The Trend Matrix and Sample-Based Partial Least Squares. J. Comput.-Aided Mol. Des. 1994, 8, 323-340.
    • (1994) J. Comput.-Aided Mol. Des. , vol.8 , pp. 323-340
    • Sheridan, R.P.1    Nachbar, R.B.2    Bush, B.L.3
  • 35
    • 15644372797 scopus 로고    scopus 로고
    • subset from 1993; Institute for ' Scientific Information, Inc. (ISI), 3501 Market St., Philadelphia, PA
    • Index Chemical Database - subset from 1993; Institute for ' Scientific Information, Inc. (ISI), 3501 Market St., Philadelphia, PA.
    • Index Chemical Database
  • 37
    • 0026842407 scopus 로고
    • PLS-Based Quantitative Structure-Activity Relationship for Substituted Benzamides of Clebopride Type
    • Application of Experimental Design in Drug Research.
    • (a) Norinder, U.; Hoegberg, T. PLS-Based Quantitative Structure-Activity Relationship for Substituted Benzamides of Clebopride Type. Application of Experimental Design in Drug Research. Acta Chem. Scand. 1992,46, 363-366.
    • (1992) Acta Chem. Scand. , vol.46 , pp. 363-366
    • Norinder, U.1    Hoegberg, T.2
  • 38
    • 0026558044 scopus 로고
    • Experimental Design-Based Quantitative Structure-Toxicity Relationship of Some Local Anesthetics Using the PLS Method
    • (b) Norinder, U. Experimental Design-Based Quantitative Structure-Toxicity Relationship of Some Local Anesthetics Using the PLS Method.. J. Appl. Toxicol. 1992, 12, 143-147.
    • (1992) J. Appl. Toxicol. , vol.12 , pp. 143-147
    • Norinder, U.1
  • 39
    • 0026349358 scopus 로고
    • An Experimental Design Based Quantitative Structure-Activity Relationship Study on β-Adrenergic Blocking Agents Using PLS
    • (c) Norinder, U. An Experimental Design Based Quantitative Structure-Activity Relationship Study on β-Adrenergic Blocking Agents Using PLS. Drug. Des. Discovery 1991, 8, 127-136. (d) Norinder, U. Experimental Design Based 3D QSAR Analysis of Steroid-Protein Interaction: Application to Human CBG Complexes. J. Comput.-Aided I. Mol. Des. 1990, 4, 381-389.
    • (1991) Drug. Des. Discovery , vol.8 , pp. 127-136
    • Norinder, U.1
  • 40
    • 0025617054 scopus 로고
    • Experimental Design Based 3D QSAR Analysis of Steroid-Protein Interaction: Application to Human CBG Complexes
    • (c) Norinder, U. An Experimental Design Based Quantitative Structure-Activity Relationship Study on β-Adrenergic Blocking Agents Using PLS. Drug. Des. Discovery 1991, 8, 127-136. (d) Norinder, U. Experimental Design Based 3D QSAR Analysis of Steroid-Protein Interaction: Application to Human CBG Complexes. J. Comput.-Aided I. Mol. Des. 1990, 4, 381-389.
    • (1990) J. Comput.-Aided I. Mol. Des. , vol.4 , pp. 381-389
    • Norinder, U.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.