메뉴 건너뛰기




Volumn 41, Issue 4, 2001, Pages 978-991

Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; MATRIX ALGEBRA; MOLECULES; QUANTUM THEORY; STATISTICAL METHODS; VECTORS;

EID: 0035385134     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000160u     Document Type: Article
Times cited : (43)

References (74)
  • 1
    • 84987067987 scopus 로고
    • How similar is a molecule to another? An electron density measure of similarity between two molecular structures
    • Carbó, R.; Leyda, L.; Amau, M. How similar is a molecule to another? An electron density measure of similarity between two molecular structures. Int. J. Quantum Chem. 1980, 17, 1185-1189.
    • (1980) Int. J. Quantum Chem. , vol.17 , pp. 1185-1189
    • Carbó, R.1    Leyda, L.2    Amau, M.3
  • 2
    • 0011954769 scopus 로고
    • Ab intio computations of molecular similarity
    • Bowen-Jenkins, P. E.; Richards, W. G. Ab intio computations of molecular similarity. J. Phys. Chem. 1985, 89, 2195-2197.
    • (1985) J. Phys. Chem. , vol.89 , pp. 2195-2197
    • Bowen-Jenkins, P.E.1    Richards, W.G.2
  • 3
    • 84987111059 scopus 로고
    • LCAO-MO Similarity Measures and Taxonomy
    • Carbó, R.; Domingo, Ll. LCAO-MO Similarity Measures and Taxonomy. Int. J. Quantum Chem. 1987, 23, 517-545.
    • (1987) Int. J. Quantum Chem. , vol.23 , pp. 517-545
    • Carbó, R.1    Domingo, Ll.2
  • 4
    • 84987090159 scopus 로고
    • Molecular similarity based on electrostatic potential and electric field
    • Hodgkin, E. E.; Richards, W. G. Molecular similarity based on electrostatic potential and electric field. Int. J. Quantum Chem. Biol. Symp. 1987, 14, 105-110.
    • (1987) Int. J. Quantum Chem. Biol. Symp. , vol.14 , pp. 105-110
    • Hodgkin, E.E.1    Richards, W.G.2
  • 5
    • 0011923603 scopus 로고
    • Topological aspects of chemical reactivity. on the similarity of molecular structures
    • Ponec, R. Topological aspects of chemical reactivity. On the similarity of molecular structures. Collect. Czech. Chem. Commun. 1987, 52, 555-561.
    • (1987) Collect. Czech. Chem. Commun. , vol.52 , pp. 555-561
    • Ponec, R.1
  • 8
    • 0002948255 scopus 로고
    • Assessing molecular similarity from results of ab initio electronic structure calculations
    • Cioslowski, J.; Fleischmann, E. D. Assessing molecular similarity from results of ab initio electronic structure calculations. J. Am. Chem. Soc. 1991, 113, 64-67.
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 64-67
    • Cioslowski, J.1    Fleischmann, E.D.2
  • 9
    • 33751391178 scopus 로고
    • A momentum space approach to molecular similarity
    • Allan, N. L.; Cooper, D. L. A momentum space approach to molecular similarity. J. Chem. Inf. Camput. Sci. 1992, 32, 587-590.
    • (1992) J. Chem. Inf. Camput. Sci. , vol.32 , pp. 587-590
    • Allan, N.L.1    Cooper, D.L.2
  • 11
    • 0000135769 scopus 로고
    • Molecular quantum similarity: Theoretical framework, ordering principles, and visualization techniques
    • Carbó, R.; Calabuig, B.; Vera, L.; Besalú, E. Molecular quantum similarity: theoretical framework, ordering principles, and visualization techniques. Adv. Quantum Chem. 1994, 25, 253-313.
    • (1994) Adv. Quantum Chem. , vol.25 , pp. 253-313
    • Carbó, R.1    Calabuig, B.2    Vera, L.3    Besalú, E.4
  • 12
    • 0000611083 scopus 로고
    • Use of ab initio quantum molecular similarities as an interpretative tool for the study of chemical reactions
    • Solà, M.; Mestres, J.; Carbó, R.; Duran, M. Use of ab initio quantum molecular similarities as an interpretative tool for the study of chemical reactions. J. Am. Chem. Soc. 1994, 116, 5909-5915.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 5909-5915
    • Solà, M.1    Mestres, J.2    Carbó, R.3    Duran, M.4
  • 14
    • 0347678569 scopus 로고
    • Molecular Similarity I
    • Springer-Verlag: Berlin
    • Molecular Similarity I. In Topics in Current Chemistry; Sean, K. D., Ed.; Springer-Verlag: Berlin, 1995; Vol. 173.
    • (1995) Topics in Current Chemistry , vol.173
    • Sean, K.D.1
  • 15
    • 0347678570 scopus 로고
    • Molecular Similarity II
    • Springer-Verlag: Berlin
    • Molecular Similarity II. In: Topics in Current Chemistry; Sean, K. D., Ed.; Springer-Verlag: Berlin, 1995; Vol. 174.
    • (1995) Topics in Current Chemistry , vol.174
    • Sean, K.D.1
  • 17
    • 3743088506 scopus 로고    scopus 로고
    • Toward a global maximization of the molecular similarity function: Superposition of two molecules
    • Constans, P.; Amat, L.; Carbó-Dorca, R. Toward a global maximization of the molecular similarity function: superposition of two molecules. J. Comput. Chem. 1997, 18, 826-846.
    • (1997) J. Comput. Chem. , vol.18 , pp. 826-846
    • Constans, P.1    Amat, L.2    Carbó-Dorca, R.3
  • 18
    • 21844491809 scopus 로고
    • Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
    • Carbó, R.; Besalú, E.; Amat, L.; Fradera, X. Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR). J. Math. Chem. 1995, 18, 237-246.
    • (1995) J. Math. Chem. , vol.18 , pp. 237-246
    • Carbó, R.1    Besalú, E.2    Amat, L.3    Fradera, X.4
  • 19
    • 0032369260 scopus 로고    scopus 로고
    • Tagged sets, convex sets and quantum similarity measures
    • Carbó-Dorca, R. Tagged sets, convex sets and quantum similarity measures. J. Math. Chem. 1998, 23, 353-364.
    • (1998) J. Math. Chem. , vol.23 , pp. 353-364
    • Carbó-Dorca, R.1
  • 20
  • 22
    • 0343877255 scopus 로고    scopus 로고
    • Stochastic transformation of quantum similarity matrices an their fuse in quantum QSAR (QQSAR) models
    • Carbó-Dorca, R. Stochastic transformation of quantum similarity matrices an their fuse in quantum QSAR (QQSAR) models. Int. J. Quantum Chem. 2000, 79, 163-177.
    • (2000) Int. J. Quantum Chem. , vol.79 , pp. 163-177
    • Carbó-Dorca, R.1
  • 23
    • 0031466293 scopus 로고    scopus 로고
    • Structure - Activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
    • Lobato, M.; Amat, L.; Besalú, E.; Carbó-Dorca, R. Structure - activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices. Quant. Struct.-Act. Relat. 1997, 16, 465-472.
    • (1997) Quant. Struct.-Act. Relat. , vol.16 , pp. 465-472
    • Lobato, M.1    Amat, L.2    Besalú, E.3    Carbó-Dorca, R.4
  • 24
    • 0032111149 scopus 로고    scopus 로고
    • Molecular quantum similarity measures tuned 30 QSAR: An antitumoral family validation study
    • Amat, L.; Robert, D.; Besalú, E.; Carbó-Dorca, R. Molecular quantum similarity measures tuned 30 QSAR: an antitumoral family validation study. J. Chem. Inf. Comput. Sci. 1998, 38, 624-631.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 624-631
    • Amat, L.1    Robert, D.2    Besalú, E.3    Carbó-Dorca, R.4
  • 25
    • 0033093671 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure - Activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
    • Robert, D.; Amat, L.; Carbó-Dorca, R. Three-dimensional quantitative structure - activity relationships from tuned molecular quantum similarity measures: prediction of the corticosteroid-binding globulin binding affinity for a steroid family. J. Chem. Inf. Comput. Sci. 1999, 39, 333-344.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 333-344
    • Robert, D.1    Amat, L.2    Carbó-Dorca, R.3
  • 27
    • 0000059042 scopus 로고    scopus 로고
    • Aromatic compounds aquatic toxicity QSAR using quantum similarity measures
    • Robert, D.; Carbó-Dorca, R. Aromatic compounds aquatic toxicity QSAR using quantum similarity measures. SAR QSAR Environ. Res. 1999, 10, 401-422.
    • (1999) SAR QSAR Environ. Res. , vol.10 , pp. 401-422
    • Robert, D.1    Carbó-Dorca, R.2
  • 28
    • 0034325196 scopus 로고    scopus 로고
    • Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
    • Robert, D.; Amat, L.; Carbó-Dorca, R. Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods. Int. J. Quantum Chem. 2000, 80, 265-282.
    • (2000) Int. J. Quantum Chem. , vol.80 , pp. 265-282
    • Robert, D.1    Amat, L.2    Carbó-Dorca, R.3
  • 29
    • 0034181927 scopus 로고    scopus 로고
    • Quantification of the influence of single-point mutations on Haloalkane Dehalogenase activity: A molecular quantum study
    • Robert, D.; Gironés, X.; Carbó-Dorca, R. Quantification of the influence of single-point mutations on Haloalkane Dehalogenase activity: a molecular quantum study. J. Chem. Inf. Comput. Sci. 2000, 40, 839-846.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 839-846
    • Robert, D.1    Gironés, X.2    Carbó-Dorca, R.3
  • 30
    • 84962426077 scopus 로고    scopus 로고
    • Molecular quantum similarity measures as an alternative to log P values in QSAR studies
    • Amat, L.; Carbó-Dorca, R.; Ponec, R. Molecular quantum similarity measures as an alternative to log P values in QSAR studies. J. Comput. Chem. 1998, 19, 1575-1583.
    • (1998) J. Comput. Chem. , vol.19 , pp. 1575-1583
    • Amat, L.1    Carbó-Dorca, R.2    Ponec, R.3
  • 31
    • 84962473660 scopus 로고    scopus 로고
    • Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
    • Ponec, R.; Amat, L.; Carbó-Dorca, R. Molecular basis of quantitative structure-properties relationships (QSPR): a quantum similarity approach. J. Comput. Aided Mol. Design 1999, 13, 259-270.
    • (1999) J. Comput. Aided Mol. Design , vol.13 , pp. 259-270
    • Ponec, R.1    Amat, L.2    Carbó-Dorca, R.3
  • 32
    • 84962406699 scopus 로고    scopus 로고
    • Quantum similarity approach to LFER: Substituent and solvent effects on the acidities of carboxylic acids
    • Ponec, R.; Amat, L.; Carbó-Dorca, R. Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids. J. Phys. Org. Chem. 1999, 12, 447-454.
    • (1999) J. Phys. Org. Chem. , vol.12 , pp. 447-454
    • Ponec, R.1    Amat, L.2    Carbó-Dorca, R.3
  • 33
    • 0343986486 scopus 로고    scopus 로고
    • Simple linear QSAR models based on quantum similarity measures
    • Amat, L.; Carbó-Dorca, R.; Ponec, R. Simple linear QSAR models based on quantum similarity measures. J. Med. Chem. 1999, 42, 5169-5180.
    • (1999) J. Med. Chem. , vol.42 , pp. 5169-5180
    • Amat, L.1    Carbó-Dorca, R.2    Ponec, R.3
  • 36
    • 0027518573 scopus 로고
    • Structure - Activity relationships from molecular similarity matrices
    • Good, A. C.; So, S.-S.; Richards, W. G. Structure - activity relationships from molecular similarity matrices. J. Med. Chem. 1993, 36, 433-438.
    • (1993) J. Med. Chem. , vol.36 , pp. 433-438
    • Good, A.C.1    So, S.-S.2    Richards, W.G.3
  • 37
    • 0027363642 scopus 로고
    • QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods
    • Good, A. C.; Peterson, S. J.; Richards, W. G. QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. J. Med. Chem. 1993, 36, 2929-2937.
    • (1993) J. Med. Chem. , vol.36 , pp. 2929-2937
    • Good, A.C.1    Peterson, S.J.2    Richards, W.G.3
  • 38
    • 0000370030 scopus 로고
    • An approach to molecular similarity using density functional theory
    • Lee, C.; Smithline, S. An approach to molecular similarity using density functional theory. J. Phys. Chem. 1994, 98, 1135-1138.
    • (1994) J. Phys. Chem. , vol.98 , pp. 1135-1138
    • Lee, C.1    Smithline, S.2
  • 40
    • 0029030747 scopus 로고
    • Molecular similarity matrices and quantitative structure - Activity relationships: A case study with methodological implications
    • Benigni, R.; Cotta-Ramusino, M.; Giorgi, F.; Gallo, G. Molecular similarity matrices and quantitative structure - activity relationships: a case study with methodological implications. J. Med. Chem. 1995, 38, 629-635.
    • (1995) J. Med. Chem. , vol.38 , pp. 629-635
    • Benigni, R.1    Cotta-Ramusino, M.2    Giorgi, F.3    Gallo, G.4
  • 41
    • 0031126434 scopus 로고    scopus 로고
    • A molecular field-based similarity approach to pharmacophoric pattern recognition
    • Mestres, J.; Rohrer, D. C.; Maggiora, G. M. A molecular field-based similarity approach to pharmacophoric pattern recognition. J. Mol. Graphics Modelling 1997, 15, 114-121.
    • (1997) J. Mol. Graphics Modelling , vol.15 , pp. 114-121
    • Mestres, J.1    Rohrer, D.C.2    Maggiora, G.M.3
  • 43
    • 0000338194 scopus 로고    scopus 로고
    • Quantum molecular similarity. 1. BCP space
    • Popelier, P. L. A. Quantum molecular similarity. 1. BCP space. J. Phys. Chem. A 1999, 103, 2883-2890.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 2883-2890
    • Popelier, P.L.A.1
  • 44
    • 0033057407 scopus 로고    scopus 로고
    • A molecular-field-based similarity study of nonnucleoside HIV-1 reverse transcriptase inhibitors
    • Mestres, J.; Rohrer, D. C.; Maggiora, G. M. A molecular-field-based similarity study of nonnucleoside HIV-1 reverse transcriptase inhibitors. J. Comput. Aided-Mol. Des. 1999, 13, 79-93.
    • (1999) J. Comput. Aided-Mol. Des. , vol.13 , pp. 79-93
    • Mestres, J.1    Rohrer, D.C.2    Maggiora, G.M.3
  • 45
    • 0021871375 scopus 로고
    • A Computational procedure for determining energetically favorable binding sites on biologically important molecules
    • Goodford, P. J. A Computational procedure for determining energetically favorable binding sites on biologically important molecules. J. Med. Chem. 1985, 28, 849-857.
    • (1985) J. Med. Chem. , vol.28 , pp. 849-857
    • Goodford, P.J.1
  • 46
    • 0023751431 scopus 로고
    • Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
    • Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 47
    • 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.; Mietzner, T. Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict their Biological Activity. J. Med. Chem. 1994, 37, 4130-4146.
    • (1994) J. Med. Chem. , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 48
    • 0029977466 scopus 로고    scopus 로고
    • Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition
    • Silverman, B. D.; Platt, D. E. 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.D.1    Platt, D.E.2
  • 49
    • 0033602217 scopus 로고    scopus 로고
    • Self-Organizing Molecular Field analysis: A Tool for Structure - Activity Studies
    • Robinson, D. D.; Winn, P. J.; Lyne, P. D.; Richards, W. G. Self-Organizing Molecular Field analysis: A Tool for Structure - Activity Studies. J. Med. Chem. 1999, 42, 573-583.
    • (1999) J. Med. Chem. , vol.42 , pp. 573-583
    • Robinson, D.D.1    Winn, P.J.2    Lyne, P.D.3    Richards, W.G.4
  • 50
    • 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. L.; 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. 1993, 12, 21-26.
    • (1993) Quant. Struct.-Act. Relat. , vol.12 , pp. 21-26
    • Oprea, T.I.1    Ciubotariu, D.2    Sulea, T.L.3    Simon, Z.4
  • 51
    • 0027930292 scopus 로고
    • Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid Benchmark
    • Jain, A. N.; Koile, K.; Chapman, D. Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid Benchmark, J. Med. Chem. 1994, 37, 2315-2327.
    • (1994) J. Med. Chem. , vol.37 , pp. 2315-2327
    • Jain, A.N.1    Koile, K.2    Chapman, D.3
  • 52
    • 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
  • 53
    • 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.; Gasteiger, J. Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks, J. Am. Chem. Soc. 1995, 117, 7769-7775.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 55
    • 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.; 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. Des. 1996, 10, 521-534.
    • (1996) J. Comput.-Aided Mol. Des. , 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
  • 56
    • 0000348397 scopus 로고    scopus 로고
    • 3D-QSAR Investigation of the Tripos Benchmark Steroids and some Protein-Tyrosine Kinase Inhibitors of Styrene Type using the TDQ Approach
    • Norinder, U. 3D-QSAR Investigation of the Tripos Benchmark Steroids and some Protein-Tyrosine Kinase Inhibitors of Styrene Type using the TDQ Approach. J. Chemom. 1996, 10, 533-545.
    • (1996) J. Chemom. , vol.10 , pp. 533-545
    • Norinder, U.1
  • 58
    • 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.; 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. Des. 1997, 11, 79-92.
    • (1997) J. Comput.-Aided Mol. Des. , vol.11 , pp. 79-92
    • Bravi, G.1    Gancia, E.2    Mascagni, P.3    Pegna, M.4    Todeschini, R.5    Zaliani, A.6
  • 59
    • 0031178854 scopus 로고    scopus 로고
    • Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
    • Turner, D. B.; Willett, P.; Ferguson, A. M.; Heritage, T. Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application. J. Comput.-Aided Mol. Des. 1997, 11, 409-422.
    • (1997) J. Comput.-Aided Mol. Des. , vol.11 , pp. 409-422
    • Turner, D.B.1    Willett, P.2    Ferguson, A.M.3    Heritage, T.4
  • 60
    • 0001677264 scopus 로고    scopus 로고
    • Alignment of Molecules by the Monte Carlo Optimization of Molecular Similarity Indices
    • Parretti, M. F.; Kroemer, R. T.; Rothman, J. H.; Richards, W. G. Alignment of Molecules by the Monte Carlo Optimization of Molecular Similarity Indices. J. Comput. Chem. 1997, 18, 1344-1353.
    • (1997) J. Comput. Chem. , vol.18 , pp. 1344-1353
    • Parretti, M.F.1    Kroemer, R.T.2    Rothman, J.H.3    Richards, W.G.4
  • 61
    • 0031434910 scopus 로고    scopus 로고
    • Three-Dimensional Quantitative Structure - Activity Relationships from Molecular Similarity Matrixes an Genetic Neural Networks. 1. Method and Validations
    • So, S.- S.; Karplus, M. Three-Dimensional Quantitative Structure - Activity Relationships from Molecular Similarity Matrixes an Genetic Neural Networks. 1. Method and Validations. J. Med. Chem. 1997, 40, 4347-4359.
    • (1997) J. Med. Chem. , vol.40 , pp. 4347-4359
    • So, S.S.1    Karplus, M.2
  • 62
    • 0000936955 scopus 로고    scopus 로고
    • Prediction-Weighted Partial Least-Squares Regression Method (PWPLS) 2: Application to CoMFA
    • Tominaga, Y.; Fujiwara, I. Prediction-Weighted Partial Least-Squares Regression Method (PWPLS) 2: application to CoMFA. J. Chem. Inf. Comput. Sci. 1997, 37, 1152-1157.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1152-1157
    • Tominaga, Y.1    Fujiwara, I.2
  • 63
    • 0000061033 scopus 로고    scopus 로고
    • PARM: A Genetic Evolved Algorithm to Predict Bioactivity
    • Chen, H.; Zhou, J.; Xie, G. PARM: A Genetic Evolved Algorithm To Predict Bioactivity. J. Chem. Inf. Comput. Sci. 1998, 38, 243-250.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 243-250
    • Chen, H.1    Zhou, J.2    Xie, G.3
  • 64
    • 0012750169 scopus 로고
    • Definition, mathematical examples an quantum chemical applications of nested summation symbols and logical Kronecker deltas
    • Carbó, R.; Besalú, E. Definition, mathematical examples an quantum chemical applications of nested summation symbols and logical Kronecker deltas, Computers Chem. 1994, 18, 117-126.
    • (1994) Computers Chem. , vol.18 , pp. 117-126
    • Carbó, R.1    Besalú, E.2
  • 65
    • 21844497222 scopus 로고
    • Definition and quantum chemical applications of nested summations symbols and logical functions: Pedagogical artificial intelligence devices for formulae writing, sequential programming and automatic parallel implementation
    • Carbó, R.; Besalú, E. Definition and quantum chemical applications of nested summations symbols and logical functions: Pedagogical artificial intelligence devices for formulae writing, sequential programming and automatic parallel implementation. J. Math. Chem. 1995, 18, 37-72.
    • (1995) J. Math. Chem. , vol.18 , pp. 37-72
    • Carbó, R.1    Besalú, E.2
  • 66
    • 0034339060 scopus 로고    scopus 로고
    • Simple analytical method for evaluation of statistical importance of correlations in QSAR studies
    • Pecka, J.; Ponec, R. Simple analytical method for evaluation of statistical importance of correlations in QSAR studies. J. Math. Chem. 2000, 23, 13-22.
    • (2000) J. Math. Chem. , vol.23 , pp. 13-22
    • Pecka, J.1    Ponec, R.2
  • 68
    • 0000033460 scopus 로고    scopus 로고
    • The Holographic Electron Density Theorem and Quantum Similarity Measures
    • Mezey, P. G. The Holographic Electron Density Theorem and Quantum Similarity Measures. Mol. Phys. 1999, 96, 169-173.
    • (1999) Mol. Phys. , vol.96 , pp. 169-173
    • Mezey, P.G.1
  • 70
    • 0345766777 scopus 로고    scopus 로고
    • Semichem, Inc.: 7128 Summit, Shawnee, KS 66216, D.A.
    • AMPAC 6.01; Semichem, Inc.: 7128 Summit, Shawnee, KS 66216, D.A.
    • AMPAC 6.01
  • 71
    • 84951601886 scopus 로고
    • Cross-validatory estimation of the number of components in factor and principal components models
    • Wold, S. Cross-validatory estimation of the number of components in factor and principal components models. Technometrics 1978, 20, 397-405.
    • (1978) Technometrics , vol.20 , pp. 397-405
    • Wold, S.1
  • 74
    • 0347027934 scopus 로고    scopus 로고
    • Fast computation of cross-validated properties in full linear leave-many-out procedures. IT-IQC-00-36; Institute of Computational Chemistry
    • in press
    • Besalú, E. Fast computation of cross-validated properties in full linear leave-many-out procedures. IT-IQC-00-36; Institute of Computational Chemistry: J. Math. Chem. (in press).
    • J. Math. Chem.
    • Besalú, E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.