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Volumn 40, Issue 1, 2000, Pages 117-125

Pharmacophore Fingerprinting. 2. Application to Primary Library Design

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMISTRY; COMBINATORIAL CHEMISTRY;

EID: 0033630852     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990313h     Document Type: Article
Times cited : (81)

References (31)
  • 1
    • 0032234687 scopus 로고    scopus 로고
    • Advances in Diversity Profiling and Combinatorial Series Design
    • Agrafiotis, D. K.; Myslik, J. C.; Salemme, F. R. Advances in Diversity Profiling and Combinatorial Series Design. Molecular Diversity 1999, 4, 1-22.
    • (1999) Molecular Diversity , vol.4 , pp. 1-22
    • Agrafiotis, D.K.1    Myslik, J.C.2    Salemme, F.R.3
  • 3
    • 0032600640 scopus 로고    scopus 로고
    • A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
    • Ghose, A. K.; Vellarkad, V. N.; Wendolowski, J. J. A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases. J. Comb. Chem. 1999, 1, 55-68.
    • (1999) J. Comb. Chem. , vol.1 , pp. 55-68
    • Ghose, A.K.1    Vellarkad, V.N.2    Wendolowski, J.J.3
  • 4
    • 0032600672 scopus 로고    scopus 로고
    • Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery
    • Martin, E. J.; Critchlow, R. E. 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    Critchlow, R.E.2
  • 5
    • 0001738878 scopus 로고    scopus 로고
    • Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection
    • Menard, P. R.; Mason, J. S.; Morize, I.; Bauerschmidt, S. Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection. J. Chem. Inf. Comput. Sci. 1998, 38, 1204-1213.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1204-1213
    • Menard, P.R.1    Mason, J.S.2    Morize, I.3    Bauerschmidt, S.4
  • 6
    • 0031133147 scopus 로고    scopus 로고
    • Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
    • Lewis, R. A.; Mason, J. S.; McLay, I. M. Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach. J. Chem. Inf. Comput. Sci. 1997, 37, 599-614.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 599-614
    • Lewis, R.A.1    Mason, J.S.2    McLay, I.M.3
  • 7
    • 0030252451 scopus 로고    scopus 로고
    • Optimization and Visualization of Molecular Diversity of Combinatorial Libraries
    • Hassan, M.; Bielawski, J. P.; Hempel, J. C.; Waldman, M. Optimization and Visualization of Molecular Diversity of Combinatorial Libraries. Molecular Diversity 1996, 2, 64-74.
    • (1996) Molecular Diversity , vol.2 , pp. 64-74
    • Hassan, M.1    Bielawski, J.P.2    Hempel, J.C.3    Waldman, M.4
  • 8
    • 0033127029 scopus 로고    scopus 로고
    • Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
    • McGregor, M. J.; Muskal, S. M. Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design. J. Chem. Inf. Comput. Sci. 1999, 39, 569-574.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 569-574
    • McGregor, M.J.1    Muskal, S.M.2
  • 9
    • 0002100872 scopus 로고    scopus 로고
    • Descriptors for Diversity Analysis
    • Brown, R. D. Descriptors for Diversity Analysis. Perspect. Drug Discovery Des. 1997, 7/8, 31-49.
    • (1997) Perspect. Drug Discovery Des. , vol.7-8 , pp. 31-49
    • Brown, R.D.1
  • 10
    • 0342645323 scopus 로고    scopus 로고
    • Use of Structure-Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
    • 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, 572-584.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 11
    • 5244364312 scopus 로고    scopus 로고
    • The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
    • Brown, R. D.; Martin, Y. C. The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. J. Chem. Inf. Comput. Sci. 1996, 37, 1-9.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 12
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood Behavior: A Useful Concept for Validation of "Molecular Diversity" Descriptors
    • Patterson, D. E.; Cramer, R. D.; 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, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 14
    • 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
  • 15
    • 0005123846 scopus 로고
    • Automated Chemical Hypothesis Generation and Database Searching with Catalyst
    • Sprague, P. W. Automated Chemical Hypothesis Generation and Database Searching with Catalyst. Persp. Drug Discovery Des. 1995, 3, 1-20.
    • (1995) Persp. Drug Discovery Des. , vol.3 , pp. 1-20
    • Sprague, P.W.1
  • 16
    • 0030137662 scopus 로고    scopus 로고
    • Identification of Common Functional Configurations Amoung Molecules
    • Barnum, D.; Greene, J.; Smellie, A.; Sprague, P. Identification of Common Functional Configurations Amoung Molecules. J. Chem. Inf. Comput. Sci. 1996, 36, 563-571.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 563-571
    • Barnum, D.1    Greene, J.2    Smellie, A.3    Sprague, P.4
  • 18
    • 0032611934 scopus 로고    scopus 로고
    • Design of Libraries to Explore Receptor Sites
    • Murray, C. M.; Cato, S. J. Design of Libraries to Explore Receptor Sites. J. Chem. Inf. Comput. Sci. 1999, 39, 46-50.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 46-50
    • Murray, C.M.1    Cato, S.J.2
  • 19
    • 0033606988 scopus 로고    scopus 로고
    • New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
    • Mason, J. S.; Morize, I.; Menard, P. R.; Cheney, D. L.; Hulme, C.; Labaudiniere, R. F. New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures. J. Med. Chem. 1999, 42, 3251-3264.
    • (1999) J. Med. Chem. , vol.42 , pp. 3251-3264
    • Mason, J.S.1    Morize, I.2    Menard, P.R.3    Cheney, D.L.4    Hulme, C.5    Labaudiniere, R.F.6
  • 20
    • 0032011516 scopus 로고    scopus 로고
    • DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors
    • Pickett, S. D.; Luttmann, C.; Guerin, V.; Laoui, A.; James, E. DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 144-150.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 144-150
    • Pickett, S.D.1    Luttmann, C.2    Guerin, V.3    Laoui, A.4    James, E.5
  • 22
    • 0000465937 scopus 로고    scopus 로고
    • Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
    • Pickett, S. D.; Mason, J. S.; McLay, I. M. Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ). J. Chem. Inf. Comput. Sci. 1996, 36, 1214-1223.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1214-1223
    • Pickett, S.D.1    Mason, J.S.2    McLay, I.M.3
  • 23
    • 0029348572 scopus 로고
    • Investigating the Extension of Pairwise Distance Pharmacophore Measures to Triplet-Based Descriptors
    • Good, A. C.; Kuntz, I. D. Investigating the Extension of Pairwise Distance Pharmacophore Measures to Triplet-Based Descriptors. J. Comput.-Aided Mol. Des. 1995, 9, 373.
    • (1995) J. Comput.-Aided Mol. Des. , vol.9 , pp. 373
    • Good, A.C.1    Kuntz, I.D.2
  • 24
    • 0027357177 scopus 로고
    • New Method for Rapid Characterization of Molecular Shapes: Applications in Drug Design
    • Nilakantan, R.; Bauman, N.; Venkataraghavan, R. New Method for Rapid Characterization of Molecular Shapes: Applications in Drug Design. J. Chem. Inf. Comput. Sci. 1993, 33, 79-85.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 79-85
    • Nilakantan, R.1    Bauman, N.2    Venkataraghavan, R.3
  • 25
    • 31444452744 scopus 로고
    • Automatic Generation of 3D-Atomic Coordinates for Organic Molecules
    • Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules. Tetrahedron Comput. Methodol. 1990, 3, 537-547 (http://www2.ccc.uni-erlangen.de/software/ corina/index.html).
    • (1990) Tetrahedron Comput. Methodol. , vol.3 , pp. 537-547
    • Gasteiger, J.1    Rudolph, C.2    Sadowski, J.3
  • 26
    • 0028466540 scopus 로고
    • Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
    • Sadowski, J.; Gasteiger, J.; Klebe, G. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1000-1008
    • Sadowski, J.1    Gasteiger, J.2    Klebe, G.3
  • 27
    • 85037507774 scopus 로고    scopus 로고
    • MDL Information Systems, Inc., 14600 Catalina St., San Leandro, CA 94577
    • MDL Information Systems, Inc., 14600 Catalina St., San Leandro, CA 94577.
  • 28
    • 11144325691 scopus 로고
    • Partial Least-Squares Regression: A Tutorial
    • Geladi, P.; Kowalski, B. R. Partial Least-Squares Regression: A Tutorial. Anal. Chim. Acta 1986, 185, 1-17.
    • (1986) Anal. Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.R.2
  • 29
    • 85037500935 scopus 로고    scopus 로고
    • note
    • The Tanimoto coefficient is N1&2/(N1 + N2 - N1&2), where N1 and N2 are number of bits set (=1) in bitstrings 1 and 2 respectively, and N1&2 is the number of bits in the bitstring which results from the logical AND of the two bitstrings.
  • 30
    • 85037512581 scopus 로고    scopus 로고
    • Molecular Simulations Inc., 9685 Scranton Road, San Diego, CA 92121-3752
    • Molecular Simulations Inc., 9685 Scranton Road, San Diego, CA 92121-3752.
  • 31
    • 85037494997 scopus 로고    scopus 로고
    • Daylight Chemical Information Systems, Inc., 27401 Los Altos, Suite 370, Mission Viejo, CA 92691
    • Daylight Chemical Information Systems, Inc., 27401 Los Altos, Suite 370, Mission Viejo, CA 92691.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.