메뉴 건너뛰기




Volumn 34, Issue 6, 1994, Pages 1297-1308

Chemical Function Queries for 3D Database Search

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; CONSTRAINT THEORY; DATABASE SYSTEMS; ENZYMES; HYDROGEN; ONLINE SEARCHING; THREE DIMENSIONAL; TOPOLOGY;

EID: 0028550028     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci00022a012     Document Type: Article
Times cited : (194)

References (56)
  • 1
    • 0024725804 scopus 로고
    • ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures
    • Van Drie, J.; Weininger, D.; Martin, Y. ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures. J. Comp.-Aided Mol. Design 1989, 3, 225-251
    • (1989) J. Comp.-Aided Mol. Design , vol.3 , pp. 225-251
    • Van Drie, J.1    Weininger, D.2    Martin, Y.3
  • 3
    • 0012257335 scopus 로고
    • CAVEAT: A Program to Facilitate the Structure-derived Design of Biologically Active Molecules
    • Roberts, S. M., Ed.; Royal Society of Chemistry: London
    • Bartlett, P. A.; Shea, G. T.; Telfer, S. J.; Waterman, S. CAVEAT: A Program to Facilitate the Structure-derived Design of Biologically Active Molecules. In Molecular Recognition; Chemical and Biological Problems; Roberts, S. M., Ed.; Royal Society of Chemistry: London, 1989; Vol. 78, pp 182—196
    • (1989) Molecular Recognition; Chemical and Biological Problems , vol.78 , pp. 182-196
    • Bartlett, P.A.1    Shea, G.T.2    Telfer, S.J.3    Waterman, S.4
  • 5
    • 0001642977 scopus 로고
    • Conformational Freedom in 3-D Databases. 1. Techniques
    • Murrall, N. W.; Davies, E. K. Conformational Freedom in 3-D Databases. 1. Techniques. J. Chem. Inf. Comput. Sci. 1990, 30, 312-316
    • (1990) J. Chem. Inf. Comput. Sci. , vol.30 , pp. 312-316
    • Murrall, N.W.1    Davies, E.K.2
  • 6
    • 0027096567 scopus 로고
    • Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of bounded distance matrices for the representation and searching of conformationally flexible molecules
    • Clark, D.; Willett, P.; Kenny, P. Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of bounded distance matrices for the representation and searching of conformationally flexible molecules. J. Mol. Graphics 1992, 10, 194-204
    • (1992) J. Mol. Graphics , vol.10 , pp. 194-204
    • Clark, D.1    Willett, P.2    Kenny, P.3
  • 7
    • 0028337945 scopus 로고
    • Flexible 3D Searching: The Directed Tweak Technique
    • Hurst, T. Flexible 3D Searching: The Directed Tweak Technique. J. Chem. Inf. Comput. Sci. 1994, 34, 190—196
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 190-196
    • Hurst, T.1
  • 8
    • 0026642983 scopus 로고
    • 3D Database Searching in Drug Design
    • Martin, Y. 3D Database Searching in Drug Design. J. Med. Chem. 1992, 35, 2145-2154
    • (1992) J. Med. Chem. , vol.35 , pp. 2145-2154
    • Martin, Y.1
  • 9
    • 85022261522 scopus 로고
    • 3D Searching Strategies. 1. Formulation of Pharmacophoric Queries
    • MACCS-3D Applications Technical Notes
    • MDL Information Systems. 3D Searching Strategies. 1. Formulation of Pharmacophoric Queries. MACCS-3D Applications Technical Notes 1991
    • (1991)
  • 10
    • 0028256928 scopus 로고
    • Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Comparison of Conformational-Searching Algorithms for Flexible Searching
    • Clark, D.; Jones, G.; Willett, P.; Kenny, P.; Glen, R. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Comparison of Conformational-Searching Algorithms for Flexible Searching. J. Chem. Inf. Comput. Sci. 1994, 34, 197-206
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 197-206
    • Clark, D.1    Jones, G.2    Willett, P.3    Kenny, P.4    Glen, R.5
  • 11
    • 0027462923 scopus 로고
    • Nonpeptide Angiotensin II Antagonists Derived from 4H-1,2,4-Triazoles and 3H-Imidazo[1,2-b][1,2,4]triazoles
    • Ashton, W. et al. Nonpeptide Angiotensin II Antagonists Derived from 4H-1,2,4-Triazoles and 3H-Imidazo[1,2-b][1,2,4]triazoles. J. Med. Chem. 1993, 36, 591-609
    • (1993) J. Med. Chem. , vol.36 , pp. 591-609
    • Ashton, W.1
  • 12
    • 0025314941 scopus 로고
    • Conformation-Activity Relationship Study of 5-HT3 Receptor Antagonists and a Definition of a Model for this Receptor Site
    • Hibert, M.; Hoffmann, R.; Miller, R.; Carr, A. Conformation-Activity Relationship Study of 5-HT3 Receptor Antagonists and a Definition of a Model for this Receptor Site. J. Med. Chem. 1990, 33, 1594-1599
    • (1990) J. Med. Chem. , vol.33 , pp. 1594-1599
    • Hibert, M.1    Hoffmann, R.2    Miller, R.3    Carr, A.4
  • 13
    • 0027662829 scopus 로고
    • PATTY: a programmable atom typer and language for automatic classification of atoms in molecular databases
    • Bush, B.; Sheridan, R. PATTY: a programmable atom typer and language for automatic classification of atoms in molecular databases. J. Chem. Inf. Comput. Sci. 1993, 33, 756-762
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 756-762
    • Bush, B.1    Sheridan, R.2
  • 14
    • 0024199422 scopus 로고
    • Stability of Protein Structure and Hydrophobic Interaction
    • Privalov, P. L.; Gill, S. J. Stability of Protein Structure and Hydrophobic Interaction. Adv. Protein Chem. 1988, 39, 191—234
    • (1988) Adv. Protein Chem. , vol.39 , pp. 191-234
    • Privalov, P.L.1    Gill, S.J.2
  • 15
    • 0025370815 scopus 로고
    • Dominant Forces in Protein Folding
    • Dill, K. A. Dominant Forces in Protein Folding. Biochemistry 1990, 29, 7133-7155
    • (1990) Biochemistry , vol.29 , pp. 7133-7155
    • Dill, K.A.1
  • 16
    • 0005383699 scopus 로고
    • New strategies that improve the efficiency of the 3D design of bioactive molecules
    • Wermuth, C., Ed.; ESCOM: Leiden, The Netherlands
    • Martin, Y.; Bures, M.; Danaher, E.; DeLazzer, J. New strategies that improve the efficiency of the 3D design of bioactive molecules. Trends in QSAR and Molecular Modelling 92, Wermuth, C., Ed.; ESCOM: Leiden, The Netherlands, 1993; pp 20—26
    • (1993) Trends in QSAR and Molecular Modelling , vol.92 , pp. 20-26
    • Martin, Y.1    Bures, M.2    Danaher, E.3    DeLazzer, J.4
  • 18
    • 85022259419 scopus 로고
    • Catalyst 2.2 Tutorial Manual
    • Inc.: Burlington, MA
    • Catalyst 2.2 Tutorial Manual. Molecular Simulations, Inc.: Burlington, MA, 1994
    • (1994) Molecular Simulations
  • 22
    • 0026054712 scopus 로고
    • Mechanisms of Molecular Recognition: Investigations of Organic Host-Guest Complexes
    • Also references contained therein
    • Schneider, H.-J. Mechanisms of Molecular Recognition: Investigations of Organic Host-Guest Complexes. Angew. Chem., Int. Ed. Engl. 1991, 30, 1417—1436. Also references contained therein
    • (1991) Angew. Chem., Int. Ed. Engl. , vol.30 , pp. 1417-1436
    • Schneider, H.-J.1
  • 24
    • 0022523165 scopus 로고
    • A common structural model for central nervous system drugs and their receptors
    • Lloyd, E.; Andrews, P. A common structural model for central nervous system drugs and their receptors. J. Med. Chem. 1986, 29, 453-462
    • (1986) J. Med. Chem. , vol.29 , pp. 453-462
    • Lloyd, E.1    Andrews, P.2
  • 25
    • 84988109729 scopus 로고
    • Atomic Physicochemical Parameters for Three Dimensional Structure-Directed Quantitative Structure—Activity Relationships I. Partition Coefficient as a Measure of Hydrophobicity
    • Ghose, A.; Crippen, G. Atomic Physicochemical Parameters for Three Dimensional Structure-Directed Quantitative Structure—Activity Relationships I. Partition Coefficient as a Measure of Hydrophobicity. J. Comput. Chem. 1986, 7, 565—577
    • (1986) J. Comput. Chem. , vol.7 , pp. 565-577
    • Ghose, A.1    Crippen, G.2
  • 26
    • 0022596727 scopus 로고
    • Solvation Energy in Protein Folding and Binding
    • Eisenberg, D.; McLachlan, A. Solvation Energy in Protein Folding and Binding. Nature 1986, 319, 199—203
    • (1986) Nature , vol.319 , pp. 199-203
    • Eisenberg, D.1    McLachlan, A.2
  • 27
    • 0024166782 scopus 로고
    • Estimating and Representing Hydrophobicity Potential
    • Fauchere, J.-L.; Quarendon, P.; Kaetterer, L. Estimating and Representing Hydrophobicity Potential. J. Mol. Graphics 1988, 6, 203— 206
    • (1988) J. Mol. Graphics , vol.6 , pp. 203-206
    • Fauchere, J.-L.1    Quarendon, P.2    Kaetterer, L.3
  • 28
    • 0024174413 scopus 로고
    • 3D molecular lipophilicity potential profiles: a new tool in molecular modeling
    • Furet, P.; Sele, A.; Cohen, N. 3D molecular lipophilicity potential profiles: a new tool in molecular modeling. J. Mol. Graphics 1988, 6, 182—189
    • (1988) J. Mol. Graphics , vol.6 , pp. 182-189
    • Furet, P.1    Sele, A.2    Cohen, N.3
  • 29
    • 0025439652 scopus 로고
    • Automatic log P estimation based on combined additive modeling methods
    • Suzuki, T.; Kudo, Y. Automatic log P estimation based on combined additive modeling methods. J. Comp-Aided Mol. Design 1990, 4, 155-198
    • (1990) J. Comp-Aided Mol. Design , vol.4 , pp. 155-198
    • Suzuki, T.1    Kudo, Y.2
  • 30
    • 0025487518 scopus 로고
    • Lipophilicity Force Field Profile: An Expressive Visualization of the Lipophilicity Molecular Potential Gradient
    • Croizet, F.; Langlois, M.; Dubost, J.; Braquet, P.; Audry, E.; Dallet, P.; Colleter, J. Lipophilicity Force Field Profile: An Expressive Visualization of the Lipophilicity Molecular Potential Gradient. J. Mol. Graphics 1990, 8, 153-155
    • (1990) J. Mol. Graphics , vol.8 , pp. 153-155
    • Croizet, F.1    Langlois, M.2    Dubost, J.3    Braquet, P.4    Audry, E.5    Dallet, P.6    Colleter, J.7
  • 31
    • 0015222647 scopus 로고
    • The Interpretation of Protein Structures: Estimation of Static Accessibility
    • Lee, B.; Richards, F. The Interpretation of Protein Structures: Estimation of Static Accessibility. J. Mol. Biol. 1971, 55, 379—400
    • (1971) J. Mol. Biol. , vol.55 , pp. 379-400
    • Lee, B.1    Richards, F.2
  • 32
    • 0020321280 scopus 로고
    • Angiotensin-Converting Enzyme Inhibitors: Medicinal Chemistry and Biological Actions
    • Petrillo, E.; Ondetti, M. Angiotensin-Converting Enzyme Inhibitors: Medicinal Chemistry and Biological Actions. Med. Res. Rev. 1982, 2, 1-41
    • (1982) Med. Res. Rev. , vol.2 , pp. 1-41
    • Petrillo, E.1    Ondetti, M.2
  • 34
    • 0021375074 scopus 로고
    • Directional Hydrogen Bonding to sp2- and sp3-Hybridized Oxygen Atoms and Its Relevance to Ligand Macromolecule Interactions
    • Murray-Rust, P.; Glusker, J. Directional Hydrogen Bonding to sp2- and sp3-Hybridized Oxygen Atoms and Its Relevance to Ligand Macromolecule Interactions. J. Am. Chem. Soc. 1984, 106, 1018— 1025
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 1018-1025
    • Murray-Rust, P.1    Glusker, J.2
  • 35
    • 33845551411 scopus 로고
    • Geometry of the N—H• • •O=C hydrogen bond. 1. Lone pair directionality
    • Taylor, R.; Kennard, O.; Versichel, W. Geometry of the N—H• • •O=C hydrogen bond. 1. Lone pair directionality. J. Am. Chem. Soc. 1983, 105, 5761-5766
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 5761-5766
    • Taylor, R.1    Kennard, O.2    Versichel, W.3
  • 36
    • 84977288315 scopus 로고
    • Geometry of the N—H• • •O=C hydrogen bond. 3. Hydrogen-Bond Distances and Angles
    • Taylor, R.; Kennard, O.; Versichel, W. Geometry of the N—H• • •O=C hydrogen bond. 3. Hydrogen-Bond Distances and Angles. Acta Crystallogr. 1984, B40, 280-288
    • (1984) Acta Crystallogr. , vol.B40 , pp. 280-288
    • Taylor, R.1    Kennard, O.2    Versichel, W.3
  • 38
    • 0024566942 scopus 로고
    • New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structures
    • Boobbyer, D.; Goodford, P.; McWhinnie, P.; Wade, R. New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structures. J. Med. Chem. 1989, 32, 1083-1094
    • (1989) J. Med. Chem. , vol.32 , pp. 1083-1094
    • Boobbyer, D.1    Goodford, P.2    McWhinnie, P.3    Wade, R.4
  • 40
    • 84915289323 scopus 로고
    • Anfinsen, C. B., Edsall, J. T., Richards, F. M.; Eisenberg, D. S., Eds.; Academic Press
    • Burley, S. K.; Petsko, G. A. In Advances in Protein Chemistry; Anfinsen, C. B., Edsall, J. T., Richards, F. M.; Eisenberg, D. S., Eds.; Academic Press: 1988
    • (1988) Advances in Protein Chemistry
    • Burley, S.K.1    Petsko, G.A.2
  • 41
    • 85022305819 scopus 로고
    • Ph.D. Thesis, University of Illinois at Urbana Champaign
    • Hartsough, D. S. Ph.D. Thesis, University of Illinois at Urbana Champaign, 1991
    • (1991)
    • Hartsough, D.S.1
  • 43
    • 0020763563 scopus 로고
    • Intermolecular Potentials for the H2O—C6H6 and the C6H6—C6H6 Systems Calculated in an ab Initio SCF Cl Approximation
    • Karlström, G.; Linse, P.; Wallqvist, A.; Jönsson, B. Intermolecular Potentials for the H2O—C6H6 and the C6H6—C6H6 Systems Calculated in an ab Initio SCF Cl Approximation. J. Am. Chem. Soc. 1983, 105, 3777-3782
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 3777-3782
    • Karlström, G.1    Linse, P.2    Wallqvist, A.3    Jönsson, B.4
  • 46
    • 33845279822 scopus 로고
    • Mechanisms of Molecular Recognition: Investigations of Organic Host-Guest Complexes
    • Schneider, H.-J.; Güttes, D.; Schneider, U. Mechanisms of Molecular Recognition: Investigations of Organic Host-Guest Complexes. J. Am. Chem. Soc. 1988, 110, 6449-6454
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 6449-6454
    • Schneider, H.-J.1    Güttes, D.2    Schneider, U.3
  • 48
    • 0025341823 scopus 로고
    • Carini, D. et al. J. Med. Chem. 1990, 33, 1330—1336.
    • (1990) J. Med. Chem. , vol.33 , pp. 1330-1336
    • Carini, D.1
  • 49
    • 0025265568 scopus 로고
    • Duncia, J. et al. J. Med. Chem. 1990, 33, 1312—1329.
    • (1990) J. Med. Chem. , vol.33 , pp. 1312-1329
    • Duncia, J.1
  • 51
  • 54
    • 0026655681 scopus 로고
    • De, B. et al. J. Med. Chem. 1990, 35, 3714-3717
    • (1990) J. Med. Chem. , vol.35 , pp. 3714-3717
    • De, B.1
  • 55
    • 85022233884 scopus 로고
    • Building a Hypothesis for Angiotensin II Antagonism
    • Catalyst Application Note. Bio CAD Corp.: Sunnyvale, CA
    • Sprague, P. Building a Hypothesis for Angiotensin II Antagonism. Catalyst Application Note. Bio CAD Corp.: Sunnyvale, CA, 1994
    • (1994)
    • Sprague, P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.