메뉴 건너뛰기




Volumn 37, Issue 1, 1997, Pages 80-86

Three-dimensional shape-based searching of conformationally flexible compounds

Author keywords

[No Author keywords available]

Indexed keywords


EID: 5244265804     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960108r     Document Type: Article
Times cited : (106)

References (27)
  • 1
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA) 1. Effect of shape on Binding of Steroids to Carrier Proteins
    • Cramer, R.; Patterson, D.; Bunce, J.; Comparative Molecular Field Analysis (CoMFA) 1. Effect of shape on Binding of Steroids to Carrier Proteins. J. Med. Chem. 1988, 110, 5959-5967.
    • (1988) J. Med. Chem. , vol.110 , pp. 5959-5967
    • Cramer, R.1    Patterson, D.2    Bunce, J.3
  • 2
    • 0141882104 scopus 로고
    • Molecular Shape Analysis: A Formalism to Quantitatively Establish Spatial Molecular Similarity
    • Johnson, M., Maggiora, G., Eds.; John Wiley and Sons: New York
    • Burke, B.; Hopfinger, A.; Molecular Shape Analysis: A Formalism to Quantitatively Establish Spatial Molecular Similarity. In Concepts and Applications of Molecular Similarity; Johnson, M., Maggiora, G., Eds.; John Wiley and Sons: New York, 1990; pp 173-209.
    • (1990) Concepts and Applications of Molecular Similarity , pp. 173-209
    • Burke, B.1    Hopfinger, A.2
  • 3
    • 0023759007 scopus 로고
    • The Hypothetical Active Site Lattice. An approach to modeling active sites from data on inhibitor molecules
    • Doweyko, A. The Hypothetical Active Site Lattice. An approach to modeling active sites from data on inhibitor molecules. J. Med. Chem. 1988, 31, 1396-1406.
    • (1988) J. Med. Chem. , vol.31 , pp. 1396-1406
    • Doweyko, A.1
  • 4
    • 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
  • 5
    • 0000747830 scopus 로고
    • A Gaussian Description of Molecular Shape
    • Grant, J.; Pickup, B. A Gaussian Description of Molecular Shape. J. Phys. Chem. 1995, 99, 3503-3510.
    • (1995) J. Phys. Chem. , vol.99 , pp. 3503-3510
    • Grant, J.1    Pickup, B.2
  • 6
    • 0000538815 scopus 로고
    • Analytical molecular surface calculation
    • Connolly, M. Analytical molecular surface calculation. J. Appl. Crystallogr. 1983, 16, 548-558.
    • (1983) J. Appl. Crystallogr. , vol.16 , pp. 548-558
    • Connolly, M.1
  • 7
    • 0027490298 scopus 로고
    • Molecular Skins: A New Concept for Quantitative Shape Matching of a Protein with its Small Molecule Mimics
    • Masek, B.; Marchant, A.; Matthew, J. Molecular Skins: A New Concept for Quantitative Shape Matching of a Protein with its Small Molecule Mimics. Proteins 1993, 17, 193-202. Masek, B.; Marchant, A.; Matthew, J. Molecular Shape Comparison of Antiotensin II Antagonists. J. Med. Chem. Proteins 1993, 36, 1230-1238.
    • (1993) Proteins , vol.17 , pp. 193-202
    • Masek, B.1    Marchant, A.2    Matthew, J.3
  • 8
    • 0027212858 scopus 로고
    • Molecular Shape Comparison of Antiotensin II Antagonists
    • Masek, B.; Marchant, A.; Matthew, J. Molecular Skins: A New Concept for Quantitative Shape Matching of a Protein with its Small Molecule Mimics. Proteins 1993, 17, 193-202. Masek, B.; Marchant, A.; Matthew, J. Molecular Shape Comparison of Antiotensin II Antagonists. J. Med. Chem. Proteins 1993, 36, 1230-1238.
    • (1993) J. Med. Chem. Proteins , vol.36 , pp. 1230-1238
    • Masek, B.1    Marchant, A.2    Matthew, J.3
  • 9
    • 0026696669 scopus 로고
    • Definition and Display of Steric, Hydrophobic, and Hydrogen-Bonding Properties of Ligand Binding Sites in Proteins Using Lee and Richards Accessible Surface: Validation of a High Resolution Graphical Tool for Drug Design
    • Bohacek, R.; McMartin, C. Definition and Display of Steric, Hydrophobic, and Hydrogen-Bonding Properties of Ligand Binding Sites in Proteins Using Lee and Richards Accessible Surface: Validation of a High Resolution Graphical Tool for Drug Design. J. Med. Chem. 1992, 35, 1671-1684.
    • (1992) J. Med. Chem. , vol.35 , pp. 1671-1684
    • Bohacek, R.1    McMartin, C.2
  • 10
    • 0029440003 scopus 로고
    • Molecular surface-volume and property matching to superpose flexible dissimilar molecules
    • Perkins, T.; Mills, J.; Dean, P. Molecular surface-volume and property matching to superpose flexible dissimilar molecules. J. Comput.-Aided Mol. Design 1995, 9, 479-490.
    • (1995) J. Comput.-Aided Mol. Design , vol.9 , pp. 479-490
    • Perkins, T.1    Mills, J.2    Dean, P.3
  • 11
    • 84984376233 scopus 로고
    • New Molecular Descriptors for 2D and 3D Structures. Theory
    • Todeschini, R.; Lasagni, M.; Marengo, E. New Molecular Descriptors for 2D and 3D Structures. Theory. J. Chemometrics 1994, 8, 263-272.
    • (1994) J. Chemometrics , vol.8 , pp. 263-272
    • Todeschini, R.1    Lasagni, M.2    Marengo, E.3
  • 12
    • 0001933219 scopus 로고
    • Three-Dimensional Topological Aspects of Molecular Similarity
    • Johnson, M., Maggiora, G., Eds.; John Wiley and Sons: New York
    • Mezey, P. Three-Dimensional Topological Aspects of Molecular Similarity. In Concepts and Applications of Molecular Similarity: Johnson, M., Maggiora, G., Eds.; John Wiley and Sons: New York, 1990; pp 321-368.
    • (1990) Concepts and Applications of Molecular Similarity , pp. 321-368
    • Mezey, P.1
  • 14
    • 0029065636 scopus 로고
    • Receptor Surface Models. 1. Definition and Construction
    • Hahn, M. Receptor Surface Models. 1. Definition and Construction. J. Med. Chem. 1995, 38, 2080-2090.
    • (1995) J. Med. Chem. , vol.38 , pp. 2080-2090
    • Hahn, M.1
  • 15
    • 0029007232 scopus 로고
    • Receptor Surface Models. 2. Application to Quantitative Structure-Activity Relationships Studies
    • Hahn, M.; Rogers, D. Receptor Surface Models. 2. Application to Quantitative Structure-Activity Relationships Studies. J. Med. Chem. 1995, 38, 2091-2102.
    • (1995) J. Med. Chem. , vol.38 , pp. 2091-2102
    • Hahn, M.1    Rogers, D.2
  • 18
    • 0000132994 scopus 로고    scopus 로고
    • Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm
    • Wild, D.; Willen, P. Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm. J. Chem. Inf. Comput. Sci. 1996, 36, 159-167.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 159-167
    • Wild, D.1    Willen, P.2
  • 20
    • 0029277503 scopus 로고
    • An Analysis of Conformational Coverage 1. Validation and Estimation of Coverage
    • Smellie, A.; Kahn, S.; Teig, S. An Analysis of Conformational Coverage 1. Validation and Estimation of Coverage. J. Chem. Inf. Comput. Sci. 1995, 35, 285-294.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 285-294
    • Smellie, A.1    Kahn, S.2    Teig, S.3
  • 21
    • 0029277503 scopus 로고
    • An Analysis of Conformational Coverage 2. Applications of Conformational Models
    • Smellie, A.; Kahn, S.; Teig, S. An Analysis of Conformational Coverage 2. Applications of Conformational Models. J. Chem. Inf. Comput. Sci. 1995, 35, 285-294.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 285-294
    • Smellie, A.1    Kahn, S.2    Teig, S.3
  • 22
    • 85033162813 scopus 로고    scopus 로고
    • note
    • Catalyst is distributed by Molecular Simulations Inc., San Diego, CA, U.S.A.
  • 23
    • 85033187601 scopus 로고    scopus 로고
    • note
    • ACD database is available from MDL Informations Systems Inc., San Leandro, CA, U.S.A.
  • 24
    • 85033169472 scopus 로고    scopus 로고
    • note
    • WDI database is available from Derwent Information Limited, London, England.
  • 25
    • 0025021103 scopus 로고
    • Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study
    • Selwood, D.; Livingstone, D.; Comley, J.; O'Dowd, A.; Hudson, A.; Jandu, K.; Rose, V.; Stables, J. Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study. J. Med. Chem. 1990, 33, 136-142.
    • (1990) J. Med. Chem. , vol.33 , pp. 136-142
    • Selwood, D.1    Livingstone, D.2    Comley, J.3    O'Dowd, A.4    Hudson, A.5    Jandu, K.6    Rose, V.7    Stables, J.8
  • 26
    • 85033174525 scopus 로고    scopus 로고
    • note
    • The PDB file used to obtain the methotrexate molecule geometry was 4DFR.brk.
  • 27
    • 0029977466 scopus 로고    scopus 로고
    • Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition
    • Silverman, B.; Platt, D. Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition. J. Med. Chem. 1996, 39, 2129-2140.
    • (1996) J. Med. Chem. , vol.39 , pp. 2129-2140
    • Silverman, B.1    Platt, D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.