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Volumn 12, Issue , 1998, Pages 199-213

The CoMFA Steroids as a Benchmark Dataset for Development of 3D QSAR Methods

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EID: 0542380422     PISSN: 09282866     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1017050508855     Document Type: Article
Times cited : (89)

References (32)
  • 1
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA): 1. Effect of shape on binding of steroids to carrier proteins
    • Cramer, R.D., III, Patterson, D.E. and Bunce, J.D., Comparative molecular field analysis (CoMFA): 1. Effect of shape on binding of steroids to carrier proteins, J. Am. Chem. Soc., 110 (1988) 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer III, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 2
    • 0019759637 scopus 로고
    • Transport of steroid hormones: Binding of 21 endogenous steroids to both testosterone-binding globulin and corticosteroid-binding globulin in human plasma
    • Dunn, J.F., Nisula, B.C. and Rodbard, D., Transport of steroid hormones: Binding of 21 endogenous steroids to both testosterone-binding globulin and corticosteroid-binding globulin in human plasma, J. Clin. Endocrin. Metab., 2 (1981) 58-68.
    • (1981) J. Clin. Endocrin. Metab. , vol.2 , pp. 58-68
    • Dunn, J.F.1    Nisula, B.C.2    Rodbard, D.3
  • 3
    • 0019833012 scopus 로고
    • Steroid-protein interactions: Human corticosteroid binding globulin-some physicochemical properties and binding specificity
    • Mickelson, K.E., Forsthoefel, J. and Westphal, U., Steroid-protein interactions: Human corticosteroid binding globulin-some physicochemical properties and binding specificity, Biochemistry, 20 (1981) 6211-6218.
    • (1981) Biochemistry , vol.20 , pp. 6211-6218
    • Mickelson, K.E.1    Forsthoefel, J.2    Westphal, U.3
  • 5
    • 0028851251 scopus 로고
    • Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
    • Wagener, M., Sadowski, J. and Gasteiger, J., Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks, J. Am Chem., Soc., 117 (1995) 7769-7775.
    • (1995) J. Am Chem., Soc. , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 6
    • 0542414666 scopus 로고    scopus 로고
    • Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144, U.S.A.
    • Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144, U.S.A.
  • 7
    • 0542438544 scopus 로고    scopus 로고
    • personal communication
    • Patterson, D.E., personal communication.
    • Patterson, D.E.1
  • 8
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
    • Gasteiger, J. and Marsili, M., Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges, Tetrahedron, 36 (1980) 3219-3288.
    • (1980) Tetrahedron , vol.36 , pp. 3219-3288
    • Gasteiger, J.1    Marsili, M.2
  • 9
    • 0029655006 scopus 로고
    • Cross-validated R2-guided region selection for comparative molecular field analysis: A simple method to achieve consistent results
    • Cho, S.J. and Tropsha, A., Cross-validated R2-guided region selection for comparative molecular field analysis: A simple method to achieve consistent results, J. Med. Chem., 38 (1995) 1060-1066.
    • (1995) J. Med. Chem. , vol.38 , pp. 1060-1066
    • Cho, S.J.1    Tropsha, A.2
  • 10
    • 0027310371 scopus 로고
    • Generating optimal linear PLS estimations (GOLPE): An advanced chemometric tool for handling 3D QSAR problems
    • Baroni, M., Costantino, G., Cruciani, G., Riganelli, D., Valigi, R. and Clementi, S., Generating optimal linear PLS estimations (GOLPE): An advanced chemometric tool for handling 3D QSAR problems, Quant. Struct.-Act. Rel., 12 (1993) 9-20.
    • (1993) Quant. Struct.-Act. Rel. , vol.12 , pp. 9-20
    • Baroni, M.1    Costantino, G.2    Cruciani, G.3    Riganelli, D.4    Valigi, R.5    Clementi, S.6
  • 11
    • 0001910906 scopus 로고    scopus 로고
    • Single and domain mode variable selection in 3D QSAR applications
    • Norinder, U., Single and domain mode variable selection in 3D QSAR applications, J. Chemometrics, 10 (1996) 95-105.
    • (1996) J. Chemometrics , vol.10 , pp. 95-105
    • Norinder, U.1
  • 13
    • 0028373666 scopus 로고
    • The effect of physical organic properties on hydrophobic fields
    • Abraham, D.J. and Kellogg, G.E., The effect of physical organic properties on hydrophobic fields, J. Comput.-Aided Mol. Design, 8 (1994) 41-49.
    • (1994) J. Comput.-Aided Mol. Design , vol.8 , pp. 41-49
    • Abraham, D.J.1    Kellogg, G.E.2
  • 14
    • 0027930292 scopus 로고
    • Compass: Predicting biological activities from molecular surface properties-performance comparisons on a steroid benchmark
    • Jain, A.N., Koile, K. and Chapman, D., Compass: Predicting biological activities from molecular surface properties-performance comparisons on a steroid benchmark, J. Med. Chem., 37 (1994) 2315-2327.
    • (1994) J. Med. Chem. , vol.37 , pp. 2315-2327
    • Jain, A.N.1    Koile, K.2    Chapman, D.3
  • 15
    • 0030339936 scopus 로고    scopus 로고
    • The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids
    • Anzali, S., Barnickel, G., Krug, M., Sadowski, J., Wagener, M., Gasteiger, J. and Polanski, J., The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids, J. Comput.-Aided Mol. Design, 10 (1996) 521-534.
    • (1996) J. Comput.-Aided Mol. Design , vol.10 , pp. 521-534
    • Anzali, S.1    Barnickel, G.2    Krug, M.3    Sadowski, J.4    Wagener, M.5    Gasteiger, J.6    Polanski, J.7
  • 16
    • 0029007232 scopus 로고
    • Receptor surface models: 2. Application to quantitative structure-activity relationships studies
    • Hahn, M. and Rogers, D., Receptor surface models: 2. Application to quantitative structure-activity relationships studies, J. Med. Chem., 38 (1995) 2091-2102.
    • (1995) J. Med. Chem. , vol.38 , pp. 2091-2102
    • Hahn, M.1    Rogers, D.2
  • 17
    • 0027518573 scopus 로고
    • Structure-activity relationships from molecular similarity matrices
    • Good, A.C., So, S. and Richards, W.G., Structure-activity relationships from molecular similarity matrices, J. Med. Chem., 36 (1993) 433-438.
    • (1993) J. Med. Chem. , vol.36 , pp. 433-438
    • Good, A.C.1    So, S.2    Richards, W.G.3
  • 18
    • 0027363642 scopus 로고
    • QSARs from similarity matrices: Technique validation and application in the comparison of different similarity evaluation methods
    • Good, A.C., Peterson, S.J. and Richards, W.G., QSARs from similarity matrices: Technique validation and application in the comparison of different similarity evaluation methods, J. Med. Chem., 36 (1993) 2929-2937.
    • (1993) J. Med. Chem. , vol.36 , pp. 2929-2937
    • Good, A.C.1    Peterson, S.J.2    Richards, W.G.3
  • 19
    • 0542367252 scopus 로고    scopus 로고
    • Automated Similarity Package, Oxford Molecular Group, Oxford, U.K.
    • Automated Similarity Package, Oxford Molecular Group, Oxford, U.K.
  • 20
    • 0542438542 scopus 로고    scopus 로고
    • personal communication
    • Sadowski, J., personal communication.
    • Sadowski, J.1
  • 21
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • Klebe, G., Abraham, U. and Mietzner, T., Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity, J. Med. Chem., 37 (1994) 4130-4146.
    • (1994) J. Med. Chem. , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 22
    • 44949267284 scopus 로고
    • An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap
    • Kearsley, S.K. and Smith, G.M., An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap, Tetrahedron Comput. Methodol., 3 (1990) 615-633.
    • (1990) Tetrahedron Comput. Methodol. , vol.3 , pp. 615-633
    • Kearsley, S.K.1    Smith, G.M.2
  • 24
    • 0029977466 scopus 로고    scopus 로고
    • Comparative molecular moment analysis (CoMMA): 3D QSAR without molecular superposition
    • Silverman, B.D. and Platt, D.E., Comparative molecular moment analysis (CoMMA): 3D QSAR without molecular superposition, J. Med. Chem., 39 (1996) 2129-2140.
    • (1996) J. Med. Chem. , vol.39 , pp. 2129-2140
    • Silverman, B.D.1    Platt, D.E.2
  • 25
    • 0030641914 scopus 로고    scopus 로고
    • MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids
    • Bravi, G., Gancia, E., Mascagni, P., Pegna, M., Todeschini, R. and Zaliani, A., MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids, J. Comput.-Aided Mol. Design, 11 ( 1997) 79-92.
    • (1997) J. Comput.-Aided Mol. Design , vol.11 , pp. 79-92
    • Bravi, G.1    Gancia, E.2    Mascagni, P.3    Pegna, M.4    Todeschini, R.5    Zaliani, A.6
  • 27
    • 0027212592 scopus 로고
    • Comparison of the minimal steric difference (MTD) and comparative molecular field analysis (CoMFA) methods for analysis of binding of steroids to carrier proteins
    • Oprea. T.I., Ciubotariu, D., Sulea, T.I. and Simon, Z., Comparison of the minimal steric difference (MTD) and comparative molecular field analysis (CoMFA) methods for analysis of binding of steroids to carrier proteins, Quant. Struct-Act. Relat., 12 (1993) 21-26.
    • (1993) Quant. Struct-Act. Relat. , vol.12 , pp. 21-26
    • Oprea, T.I.1    Ciubotariu, D.2    Sulea, T.I.3    Simon, Z.4
  • 28
    • 0542391016 scopus 로고    scopus 로고
    • personal communication
    • Oprea, T.I., personal communication.
    • Oprea, T.I.1
  • 29
    • 0542391015 scopus 로고
    • Analysis of steroid binding using apex-3D and 3D QSAR models
    • Chicago, COMP-0125
    • Vorpagel, E.R., Analysis of steroid binding using apex-3D and 3D QSAR models. 210th American Chemical Society Meeting, Chicago, 1995, COMP-0125.
    • (1995) 210th American Chemical Society Meeting
    • Vorpagel, E.R.1
  • 30
  • 31
    • 0542438543 scopus 로고    scopus 로고
    • personal communication
    • Vorpagel, E.R., personal communication.
    • Vorpagel, E.R.1
  • 32
    • 84951858145 scopus 로고    scopus 로고
    • A general view on similarity and QSAR studies
    • van de Waterbeemd, H., Testa, B. and Folkers, G. (Eds.) Proceedings of the 11th European Symposium on Quantitative Structure-Activity Relationships, Lausanne, Switzerland, Verlag Helvetica Chimica Acta and VCH: Basel, Weinheim
    • Kubinyi, H., A general view on similarity and QSAR studies, In van de Waterbeemd, H., Testa, B. and Folkers, G. (Eds.) Computer-assisted lead finding and optimization, Proceedings of the 11th European Symposium on Quantitative Structure-Activity Relationships, Lausanne, Switzerland, Verlag Helvetica Chimica Acta and VCH: Basel, Weinheim, 1997, pp. 7-28.
    • (1997) Computer-assisted Lead Finding and Optimization , pp. 7-28
    • Kubinyi, H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.