메뉴 건너뛰기




Volumn 9, Issue 7-8, 1999, Pages 513-534

MEGA-SQ: A method using the squeal function to find the optimal superposition of several quasi-flexible molecules

Author keywords

[No Author keywords available]

Indexed keywords

2 [1 IMINO 2 (2 METHOXYPHENYL)ETHYL] 7,7 DIPHENYLPERHYDROISOINDOL 4 ONE; 2 BENZHYDRYL 3 (2 METHOXYBENZYLAMINO) 1 AZABICYCLO[2.2.2]OCTANE; ANGIOTENSIN RECEPTOR ANTAGONIST; CGP 47889; L 161664; L 741344; N ACETYLTRYPTOPHAN 3,5 BIS(TRIFLUOROMETHYL)BENZYL ESTER; NEUROKININ 1 RECEPTOR ANTAGONIST; SAREDUTANT; UNCLASSIFIED DRUG;

EID: 0033390822     PISSN: 10542523     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (7)

References (32)
  • 2
    • 0022485091 scopus 로고
    • The ensemble approach to distance geometry: Application to the nicotinic pharmacophore
    • 2. Sheridan, R.P.; Nilakantan, R.; Dixon, J.S.; Venkataraghavan, R. "The ensemble approach to distance geometry: application to the nicotinic pharmacophore." J. Med. Chem. 1986, 29, 899-906.
    • (1986) J. Med. Chem. , vol.29 , pp. 899-906
    • Sheridan, R.P.1    Nilakantan, R.2    Dixon, J.S.3    Venkataraghavan, R.4
  • 4
    • 0027584612 scopus 로고
    • An exploration of a novel strategy for superposing several flexible molecules
    • 4. Perkins, T.D.J; Dean, P.M. "An exploration of a novel strategy for superposing several flexible molecules." J. Comput.-Aided Drug. Design 1993, 7, 155-172.
    • (1993) J. Comput.-Aided Drug. Design , vol.7 , pp. 155-172
    • Perkins, T.D.J.1    Dean, P.M.2
  • 5
    • 0027548454 scopus 로고
    • A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
    • 5. Martin, Y.C.; Bures, M.G.; Danaher, E.A.; DeLazzer, J.; Lico, I.; Pavlik, P.A. "A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists." J. Comput.-Aided Drug. Design 1993, 7, 83-102.
    • (1993) J. Comput.-Aided Drug. Design , vol.7 , pp. 83-102
    • Martin, Y.C.1    Bures, M.G.2    Danaher, E.A.3    DeLazzer, J.4    Lico, I.5    Pavlik, P.A.6
  • 6
    • 0028192745 scopus 로고
    • New molecular modeling tools using three-dimensional chemical substructures
    • 6. Bures, M.G.; Danaher, E.; DeLazzer, J.; Martin, Y.C. "New molecular modeling tools using three-dimensional chemical substructures." J. Chem. Inf. Comput. Sci. 1994, 34, 218-223.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 218-223
    • Bures, M.G.1    Danaher, E.2    DeLazzer, J.3    Martin, Y.C.4
  • 7
    • 0029444383 scopus 로고
    • A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
    • 7. Jones, G.; Willett, P.; Glen, R.C.; "A genetic algorithm for flexible molecular overlay and pharmacophore elucidation." J. Comput.-Aided Drug. Design 1995, 9, 532-549.
    • (1995) J. Comput.-Aided Drug. Design , vol.9 , pp. 532-549
    • Jones, G.1    Willett, P.2    Glen, R.C.3
  • 8
    • 0030641585 scopus 로고    scopus 로고
    • Development of a common 3-D pharmacophore for delta-opioid recognition form peptides and non-peptides using a novel computer program
    • 8. Huang, P.; Kim, S.; Loew, G. "Development of a common 3-D pharmacophore for delta-opioid recognition form peptides and non-peptides using a novel computer program." J. Comput.-Aided Drug. Design 1997, 11, 21-28.
    • (1997) J. Comput.-Aided Drug. Design , vol.11 , pp. 21-28
    • Huang, P.1    Kim, S.2    Loew, G.3
  • 9
    • 0032488013 scopus 로고    scopus 로고
    • FlexS: A method for fast flexible ligand superposition
    • 9. Lemmen, C.; Lengauer, T.; Klebe, G. "FlexS: a method for fast flexible ligand superposition." J. Med. Chem. 1998, 41, 4502-4520.
    • (1998) J. Med. Chem. , vol.41 , pp. 4502-4520
    • Lemmen, C.1    Lengauer, T.2    Klebe, G.3
  • 10
    • 0032015039 scopus 로고    scopus 로고
    • Superposition of three-dimensional chemical structures allowing for conformational flexibility by a hybrid method
    • 10. Hanschuh, S.; Wagener, M.; Gasteiger, J. "Superposition of three-dimensional chemical structures allowing for conformational flexibility by a hybrid method." J. Chem. Inf. Comput. Sci. 1998, 38, 220-232.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 220-232
    • Hanschuh, S.1    Wagener, M.2    Gasteiger, J.3
  • 11
    • 0033057407 scopus 로고    scopus 로고
    • A molecular-field-based-similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors
    • 11. Mestres, J.; Rohrer, D.C.; Maggiora, G.M. "A molecular-field-based-similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors." J. Comput.-Aided Molec. Design 1999, 13, 79-93.
    • (1999) J. Comput.-Aided Molec. Design , vol.13 , pp. 79-93
    • Mestres, J.1    Rohrer, D.C.2    Maggiora, G.M.3
  • 12
    • 0002754682 scopus 로고    scopus 로고
    • Catalyst pharmacophore models and their utility as queries for searching 3D database
    • Eds. van de Waterbeemd, H.; Testa, B.; Folkers. Wiley-VHC, New York
    • 12. Sprague, P.W.; Hoffman, R. "Catalyst pharmacophore models and their utility as queries for searching 3D database." in Computer-Assisted Lead Finding and Optimization, Eds. van de Waterbeemd, H.; Testa, B.; Folkers. Wiley-VHC, New York, 1997 pp. 225-240.
    • (1997) Computer-Assisted Lead Finding and Optimization , pp. 225-240
    • Sprague, P.W.1    Hoffman, R.2
  • 13
    • 0542380424 scopus 로고    scopus 로고
    • 3D QSAR: Current state, scope, and limitations
    • 13. Martin, Y.C. "3D QSAR: current state, scope, and limitations." Perspectives in Drug Discovery and Design 1998, 12/13/14, 3-23.
    • (1998) Perspectives in Drug Discovery and Design , vol.12-14 , pp. 3-23
    • Martin, Y.C.1
  • 14
    • 0542427981 scopus 로고    scopus 로고
    • Recent progress in CoMFA methodology and related techniques
    • 14. Norinder, U. "Recent progress in CoMFA methodology and related techniques." Perspectives in Drug Discovery and Design 1998, 12/13/14, 25-39.
    • (1998) Perspectives in Drug Discovery and Design , vol.12-14 , pp. 25-39
    • Norinder, U.1
  • 15
    • 0001531123 scopus 로고
    • A review of three-dimensional chemical retrieval systems
    • 15. Willett, P. "A review of three-dimensional chemical retrieval systems." J. Chemometrics 1992, 6, 289-305.
    • (1992) J. Chemometrics , vol.6 , pp. 289-305
    • Willett, P.1
  • 16
    • 0001425443 scopus 로고    scopus 로고
    • Getting that hit: 3D database searching in drug discovery
    • 16. Manallack. D.T. "Getting that hit: 3D database searching in drug discovery." Drug Discovery Today, 1996, 1, 231-238.
    • (1996) Drug Discovery Today , vol.1 , pp. 231-238
    • Manallack, D.T.1
  • 18
    • 0033529045 scopus 로고    scopus 로고
    • SQ - A program for rapidly producing pharmacophorically relevant molecular superpositions
    • 18. Miller, M.D.; Sheridan, R.P.; Kearsley, S.K. "SQ - a program for rapidly producing pharmacophorically relevant molecular superpositions." J. Med. Chem. 1999, 42, 1505-1514.
    • (1999) J. Med. Chem. , vol.42 , pp. 1505-1514
    • Miller, M.D.1    Sheridan, R.P.2    Kearsley, S.K.3
  • 20
    • 31444452744 scopus 로고
    • Automatic generation of 3D-atomic coordinates for organic molecules
    • 20. Gasteiger, J.; Rudolph, C.; Sadowski, J. "Automatic Generation of 3D-atomic coordinates for organic molecules." Tetrahedron Comp. Method. 1990, 3, 537-547.
    • (1990) Tetrahedron Comp. Method. , vol.3 , pp. 537-547
    • Gasteiger, J.1    Rudolph, C.2    Sadowski, J.3
  • 26
    • 0029873109 scopus 로고    scopus 로고
    • The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists
    • 26. de Laszlo, S.E.; Glinka, T.W.; Greenlee, W.J.; Ball, R.; Nachbar, R.B.; Prendergast, K. "The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists." Bioorg. & Med. Chem. Lett. 1996, 8, 923-928.
    • (1996) Bioorg. & Med. Chem. Lett. , vol.8 , pp. 923-928
    • De Laszlo, S.E.1    Glinka, T.W.2    Greenlee, W.J.3    Ball, R.4    Nachbar, R.B.5    Prendergast, K.6
  • 27
    • 0029664892 scopus 로고    scopus 로고
    • Nonpeptide antagonists of the NK1 tachykinin receptor
    • 27. McLean, S. "Nonpeptide antagonists of the NK1 tachykinin receptor." Medicinal Research Reviews 1996, 16, 297-317.
    • (1996) Medicinal Research Reviews , vol.16 , pp. 297-317
    • McLean, S.1
  • 28
    • 0026681584 scopus 로고
    • Nonpeptide antagonists herald new era in tachykinin research
    • 28. Watling, K.J. "Nonpeptide antagonists herald new era in tachykinin research." TIPS 1992, 13, 266-269.
    • (1992) TIPS , vol.13 , pp. 266-269
    • Watling, K.J.1
  • 29
    • 0028585829 scopus 로고
    • Importance of parallel vectors and hydrophobic collapse of the aligned aromatic rings: Discovery of a potent substance p antagonists
    • 29. Desai, M.C.; Vincent, L.A.; Rizzi, J.P. "Importance of parallel vectors and hydrophobic collapse of the aligned aromatic rings: discovery of a potent substance P antagonists." J. Med. Chem. 1994, 37, 4263-4266.
    • (1994) J. Med. Chem. , vol.37 , pp. 4263-4266
    • Desai, M.C.1    Vincent, L.A.2    Rizzi, J.P.3
  • 31
    • 0032505174 scopus 로고    scopus 로고
    • Derivation of a three-dimensional pharmacophore model of substance P angtagonists bound to the neurokinin-1 receptor
    • 31. Takeuchi, Y.; Shands, E.F.B.; Beusen, D.D.; Marshall, G.R. "Derivation of a three-dimensional pharmacophore model of substance P angtagonists bound to the neurokinin-1 receptor." J. Med. Chem. 1998, 41, 3609-3623.
    • (1998) J. Med. Chem. , vol.41 , pp. 3609-3623
    • Takeuchi, Y.1    Shands, E.F.B.2    Beusen, D.D.3    Marshall, G.R.4
  • 32
    • 0008909315 scopus 로고    scopus 로고
    • MACCS Drug Data Report Licensed by Molecular Design Ltd. San Leandro, CA
    • 32. MACCS Drug Data Report Licensed by Molecular Design Ltd., San Leandro, CA.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.