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Volumn 120, Issue 18, 1998, Pages 4471-4477

Quasi-atomistic receptor surface models: A bridge between 3-D QSAR and receptor modeling

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBON; BETA 2 ADRENERGIC RECEPTOR; CANNABINOID; CARBONATE DEHYDRATASE; NEUROKININ 1 RECEPTOR;

EID: 0032513705     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja973976t     Document Type: Article
Times cited : (45)

References (45)
  • 7
    • 84943494219 scopus 로고
    • Angeli, P., Gulini, U., Quaglia, W., Eds.; Elsevier Science Publishers: Amsterdam
    • Snyder, J. P.; Rao, S. N.; Koehler, K. F.; Pellicciari, R. In Trends in Receptor Research; Angeli, P., Gulini, U., Quaglia, W., Eds.; Elsevier Science Publishers: Amsterdam, 1992; pp 367-403.
    • (1992) Trends in Receptor Research , pp. 367-403
    • Snyder, J.P.1    Rao, S.N.2    Koehler, K.F.3    Pellicciari, R.4
  • 16
    • 2642683852 scopus 로고    scopus 로고
    • note
    • Such a constraint might be meaninful when using the receptor surrogate for drug-design purposes as the true biological receptor H-bond donors and H-bond acceptors are never observed at a distance closer than 2.4 Å.
  • 22
    • 2642666792 scopus 로고    scopus 로고
    • note
    • As a virtual particle (VP) in a quasi-atomistic approach has no bonding partners (i.e., unlike functional groups of real molecules, it bears no lone pairs), we apply a reduced function to determine the nonelectrostatic contribution to the H-bond energy involving a VP: For the constellation Don-H⋯VP, we correct for nonlinearity of the Don-H⋯VP angle (compulsorily assuming a perfect directionality at the VP). For the arrangement Acc⋯VP, we correct for the deviation of the virtual hydrogen bond from the closest lone pair at the acceptor fragment (angle LP-ACC⋯ VP) and assume a perfect linearity of the hydrogen bond. Derivation and calibration of the directional function for H-bond interactions is described in refs 5 and 21.
  • 24
    • 0021284401 scopus 로고
    • Biology of the carbonic anhydrases; Tashian, R. E., Hewett-Emmett, D., Eds.
    • Kannan, K. K.; Ramanadham, M.; Jones, T. A. In Biology of the carbonic anhydrases; Tashian, R. E., Hewett-Emmett, D., Eds.; Ann. N. Y. Acad. Sci. 1984, 429, 49-60.
    • (1984) Ann. N. Y. Acad. Sci. , vol.429 , pp. 49-60
    • Kannan, K.K.1    Ramanadham, M.2    Jones, T.A.3
  • 25
    • 0000271610 scopus 로고
    • Emmett, J. C., Ed.; Pergamon Press: Oxford
    • Main, B. G. In Comprehensive Medicinal Chemistry; Emmett, J. C., Ed.; Pergamon Press: Oxford, 1993; pp 187-228.
    • (1993) Comprehensive Medicinal Chemistry , pp. 187-228
    • Main, B.G.1
  • 29
    • 0025390935 scopus 로고
    • Distributed by QCPE, University of Indiana, Bloomington, IN (Program 455)
    • Stewart, J. J. P. J. Comput.-Aided Mol. Des. 1990, 4, 1-105. Distributed by QCPE, University of Indiana, Bloomington, IN (Program 455).
    • (1990) J. Comput.-Aided Mol. Des. , vol.4 , pp. 1-105
    • Stewart, J.J.P.1
  • 32
    • 0004345181 scopus 로고
    • Biology and Chemistry of the Carbonic Anhvdrases
    • Tashian, R. E., Hewett-Emmett, D., Eds.
    • Biology and Chemistry of the Carbonic Anhvdrases; Tashian, R. E., Hewett-Emmett, D., Eds. Ann. N. Y. Acad. Sci. 1984, 429.
    • (1984) Ann. N. Y. Acad. Sci. , pp. 429
  • 35
    • 0027013007 scopus 로고
    • Distributed by QCPE, University of Indiana, Bloomington, IN (Program 606)
    • Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Des. 1992, 6, 629-666. Distributed by QCPE, University of Indiana, Bloomington, IN (Program 606).
    • (1992) J. Comput.-Aided Mol. Des. , vol.6 , pp. 629-666
    • Cramer, C.J.1    Truhlar, D.G.2
  • 38
    • 84904144288 scopus 로고
    • Rabinowitz, J. L., Myerson, R. M., Eds.; Interscience: New York
    • Sprague, J. M. In Topics in Medicinal Chemistry, Rabinowitz, J. L., Myerson, R. M., Eds.; Interscience: New York, 1968; pp 1-63.
    • (1968) Topics in Medicinal Chemistry , pp. 1-63
    • Sprague, J.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.