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Volumn 46, Issue 26, 2003, Pages 5674-5690

Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design

Author keywords

[No Author keywords available]

Indexed keywords

DRUG RECEPTOR; INDINAVIR; PROTEINASE INHIBITOR;

EID: 0345735309     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm030242k     Document Type: Article
Times cited : (122)

References (36)
  • 1
    • 0033915678 scopus 로고    scopus 로고
    • Recent developments in structure-based drug design
    • Klebe, G. Recent developments in structure-based drug design. J. Mol. Med. 2000, 78, 269-281.
    • (2000) J. Mol. Med. , vol.78 , pp. 269-281
    • Klebe, G.1
  • 2
    • 0036589890 scopus 로고    scopus 로고
    • Structure-based approaches to drug design and virtual screening
    • Waszkowycz, B. Structure-based approaches to drug design and virtual screening. Curr. Opin. Drug Discovery Dev. 2002, 5, 407-413.
    • (2002) Curr. Opin. Drug Discovery Dev. , vol.5 , pp. 407-413
    • Waszkowycz, B.1
  • 3
    • 0033779243 scopus 로고    scopus 로고
    • Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
    • Xue, L.; Bajorath, J. Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb. Chem. High Throughput Screen. 2000, 3, 363-372.
    • (2000) Comb. Chem. High Throughput Screen. , vol.3 , pp. 363-372
    • Xue, L.1    Bajorath, J.2
  • 5
    • 5244265804 scopus 로고    scopus 로고
    • Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds
    • Hahn, M. Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds, J. Chem. Inf. Comput. Sci. 1997, 37, 80-86.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 80-86
    • Hahn, M.1
  • 6
    • 0036663707 scopus 로고    scopus 로고
    • Maximum common subgraph isomorphism algorithms for the matching of chemical structures
    • Raymond, J. W.; Willett, P. Maximum common subgraph isomorphism algorithms for the matching of chemical structures. J. Comput.-Aided Mol. Des. 2002, 16, 521-533.
    • (2002) J. Comput.-Aided Mol. Des. , vol.16 , pp. 521-533
    • Raymond, J.W.1    Willett, P.2
  • 7
    • 0031085189 scopus 로고    scopus 로고
    • Similarity searching in files of three-dimensional chemical structures: Representation and searching of molecular electrostatic potentials using field-graphs
    • Thorner, D. A.; Willett, P.; Wright, P. M.; Taylor, R. Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs. J. Comput.-Aided Mol. Des. 1997, 11, 163-174.
    • (1997) J. Comput.-Aided Mol. Des. , vol.11 , pp. 163-174
    • Thorner, D.A.1    Willett, P.2    Wright, P.M.3    Taylor, R.4
  • 8
    • 0033623964 scopus 로고    scopus 로고
    • The comparative molecular surface analysis (COMSA): A novel tool for molecular design
    • Polanski, J.; Walczak, B. The comparative molecular surface analysis (COMSA): a novel tool for molecular design. Comput. Chem. 2000, 24, 615-625.
    • (2000) Comput. Chem. , vol.24 , pp. 615-625
    • Polanski, J.1    Walczak, B.2
  • 10
    • 0002016068 scopus 로고    scopus 로고
    • 'Shrink-wrap' surfaces: A new method for incorporating shape into pharmacophoric 3D database searching
    • van Drie, J. H. 'Shrink-wrap' surfaces: A new method for incorporating shape into pharmacophoric 3D database searching. J. Chem. Inf. Comput. Sci. 1997, 37, 38.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 38
    • Van Drie, J.H.1
  • 11
    • 0027772959 scopus 로고
    • Shape complementarity at protein/protein interfaces
    • Lawrence, M. C.; Colman, P. M. Shape complementarity at protein/protein interfaces. J. Mol. Biol. 1993, 234, 946-950.
    • (1993) J. Mol. Biol. , vol.234 , pp. 946-950
    • Lawrence, M.C.1    Colman, P.M.2
  • 12
    • 0036708528 scopus 로고    scopus 로고
    • A novel shape-feature based approach to virtual library screening
    • Putta, S.; Lemmen, C.; Beroza, P.; Greene, J. A novel shape-feature based approach to virtual library screening. J. Chem. Inf. Comput. Sci. 2002, 42, 1230-1240.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1230-1240
    • Putta, S.1    Lemmen, C.2    Beroza, P.3    Greene, J.4
  • 13
    • 0024491426 scopus 로고
    • Recent advances in comparative molecular field analysis (CoMFA)
    • Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Recent advances in comparative molecular field analysis (CoMFA). Prog. Clin. Biol. Res. 1989, 291, 161-165.
    • (1989) Prog. Clin. Biol. Res. , vol.291 , pp. 161-165
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 14
    • 0037472770 scopus 로고    scopus 로고
    • Topomer CoMFA: A design methodology for rapid lead optimization
    • Cramer, R. D. Topomer CoMFA: a design methodology for rapid lead optimization. J. Med. Chem. 2003, 46, 374-388.
    • (2003) J. Med. Chem. , vol.46 , pp. 374-388
    • Cramer, R.D.1
  • 16
    • 0035025191 scopus 로고    scopus 로고
    • DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
    • Ewing, T. J.; Makino, S.; Skillman, A. G.; Kuntz, I. D. DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases. J. Comput.-Aided Mol. Des. 2001, 15, 411-428.
    • (2001) J. Comput.-Aided Mol. Des. , vol.15 , pp. 411-428
    • Ewing, T.J.1    Makino, S.2    Skillman, A.G.3    Kuntz, I.D.4
  • 17
    • 0028412035 scopus 로고
    • FLOG a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure
    • Miller, M. D.; Kearsley, S. K.; Underwood, D. J.; Sheridan, R. P.FLOG: a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure. J. Comput.-Aided Mol. Des. 1994, 8, 153-174.
    • (1994) J. Comput.-Aided Mol. Des. , vol.8 , pp. 153-174
    • Miller, M.D.1    Kearsley, S.K.2    Underwood, D.J.3    Sheridan, R.P.4
  • 18
    • 0028854034 scopus 로고
    • Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
    • Jones, G.; Willett, P.; Glen, R. C. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. J. Mol. Biol. 1995, 245, 43-53.
    • (1995) J. Mol. Biol. , vol.245 , pp. 43-53
    • Jones, G.1    Willett, P.2    Glen, R.C.3
  • 19
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Taylor, R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 1997, 267, 727-748.
    • (1997) J. Mol. Biol. , vol.267 , pp. 727-748
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 20
    • 0346485452 scopus 로고    scopus 로고
    • Tripos, Inc., St. Louis, MO
    • Tripos, Inc., St. Louis, MO.
  • 21
    • 0017429069 scopus 로고
    • Areas, Volumes, Packing and Protein Structure
    • Richards, F. M. Areas, Volumes, Packing and Protein Structure. Annu. Rev. Biophys. Bioeng. 1977, 6, 151-176.
    • (1977) Annu. Rev. Biophys. Bioeng. , vol.6 , pp. 151-176
    • Richards, F.M.1
  • 22
    • 0021107965 scopus 로고
    • Solvent-accessible Surfaces of Proteins and Nucleic Acids
    • Connolly, M. L. Solvent-accessible Surfaces of Proteins and Nucleic Acids. Science 1983, 221, 709-713.
    • (1983) Science , vol.221 , pp. 709-713
    • Connolly, M.L.1
  • 23
    • 0000538815 scopus 로고
    • Analytical Molecular Surface Calculation
    • Connolly, M. L. Analytical Molecular Surface Calculation. J. Appl. Crystallogr. 1983, 16, 548-558.
    • (1983) J. Appl. Crystallogr. , vol.16 , pp. 548-558
    • Connolly, M.L.1
  • 24
    • 0029286072 scopus 로고
    • SMART: A solvent-accessible triangulated surface generator for molecular graphics and boundary element applications
    • Zauhar, R. J. SMART: a solvent-accessible triangulated surface generator for molecular graphics and boundary element applications. J. Comput.-Aided Mol. Des. 1995, 9, 149-159.
    • (1995) J. Comput.-Aided Mol. Des. , vol.9 , pp. 149-159
    • Zauhar, R.J.1
  • 25
    • 32844457567 scopus 로고
    • Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
    • Sitkoff, D.; Sharp, K. A.; Honig, B. Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models. J. Phys. Chem. 1994, 98, 1978-1988.
    • (1994) J. Phys. Chem. , vol.98 , pp. 1978-1988
    • Sitkoff, D.1    Sharp, K.A.2    Honig, B.3
  • 26
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity - Rapid access to atomic charges
    • Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital electronegativity - Rapid access to atomic charges. Tetrahedron 1980, 36, 3219-3288.
    • (1980) Tetrahedron , vol.36 , pp. 3219-3288
    • Gasteiger, J.1    Marsili, M.2
  • 27
    • 0022812770 scopus 로고
    • The NCI Drug Information System. 1. System Overview
    • Milne, G. W. A.; Miller, J. A. The NCI Drug Information System. 1. System Overview. J. Chem. Inf. Comput. Sci. 1986, 26, 154-159.
    • (1986) J. Chem. Inf. Comput. Sci. , vol.26 , pp. 154-159
    • Milne, G.W.A.1    Miller, J.A.2
  • 30
    • 0022812775 scopus 로고
    • The NCI Drug Information System. 4. Inventory and Shipping Modules
    • Milne, G. W. A.; Miller, J. A.; Hoover, J. R. The NCI Drug Information System. 4. Inventory and Shipping Modules. J. Chem. Inf. Comput. Sci. 1986, 26, 179-185.
    • (1986) J. Chem. Inf. Comput. Sci. , vol.26 , pp. 179-185
    • Milne, G.W.A.1    Miller, J.A.2    Hoover, J.R.3
  • 34
    • 0027943157 scopus 로고
    • Crystal structure at 1.9 Å resolution of human immunodeficiency virus (HIV) II protease complexed with L-735, 524, an orally bioavailable inhibitor of the HIV proteases
    • Chen, Z.; Li, Y.; Chen, E.; Hall, D. L.; Darke, P. L.; Culberson, C.; Shafer, J. A.; Kuo, L. C. Crystal structure at 1.9 Å resolution of human immunodeficiency virus (HIV) II protease complexed with L-735, 524, an orally bioavailable inhibitor of the HIV proteases. J. Biol. Chem. 1994, 269, 26344.
    • (1994) J. Biol. Chem. , vol.269 , pp. 26344
    • Chen, Z.1    Li, Y.2    Chen, E.3    Hall, D.L.4    Darke, P.L.5    Culberson, C.6    Shafer, J.A.7    Kuo, L.C.8
  • 36
    • 0037341579 scopus 로고    scopus 로고
    • Transferable Atom Equivalent Multi-Centered Multipole Expansion Method
    • Special Issue on electron densities and electrostatic potentials;. Gadre, R. S., Ed.
    • Whitehead C. E.; Sukumar, N.; Breneman, C. M. Transferable Atom Equivalent Multi-Centered Multipole Expansion Method, J. Comput. Chem. (Special Issue on electron densities and electrostatic potentials;. Gadre, R. S., Ed.) 2003, 24, 512-529.
    • (2003) J. Comput. Chem. , vol.24 , pp. 512-529
    • Whitehead, C.E.1    Sukumar, N.2    Breneman, C.M.3


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