메뉴 건너뛰기




Volumn , Issue , 2010, Pages 89-143

Molecular descriptors

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84937514206     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1201/9781420082999     Document Type: Chapter
Times cited : (2)

References (104)
  • 3
    • 0027662829 scopus 로고
    • PATTY: A programmable atom typer and language for automatic classification of atoms in molecular databases
    • Bush, B. L. and Sheridan, R. P., PATTY: A programmable atom typer and language for automatic classification of atoms in molecular databases. J. Chem. Inf. Comput. Sci., 1993, 33, 756-762.
    • (1993) J. Chem. Inf. Comput. Sci , vol.33 , pp. 756-762
    • Bush, B.L.1    Sheridan, R.P.2
  • 5
    • 33751234960 scopus 로고    scopus 로고
    • A distance geometry heuristic for expanding the range of geometries sampled during conformational search
    • Izrailev, S., Zhu, F., and Agrafiotis, D. K., A distance geometry heuristic for expanding the range of geometries sampled during conformational search. J. Comput. Chem., 2006, 27, 1962-1969.
    • (2006) J. Comput. Chem. , vol.27 , pp. 1962-1969
    • Izrailev, S.1    Zhu, F.2    Agrafiotis, D.K.3
  • 8
    • 0038544571 scopus 로고    scopus 로고
    • Analysis and optimization of structure-based virtual screening protocols (1): Exploration of ligand conformational sampling techniques
    • Good, A. C. and Cheney, D. L., Analysis and optimization of structure-based virtual screening protocols (1): Exploration of ligand conformational sampling techniques. J. Mol. Graphics Model, 2003, 22, 23-30.
    • (2003) J. Mol. Graphics Model , vol.22 , pp. 23-30
    • Good, A.C.1    Cheney, D.L.2
  • 9
    • 84889418302 scopus 로고    scopus 로고
    • Graph matching-exact and error-tolerant methods and the automatic learning of edit costs
    • Wiley, Hoboken, NJ
    • Bunke, H. and Neuhaus, M., Graph matching-exact and error-tolerant methods and the automatic learning of edit costs. In: Mining Graph Data, pp. 17-34, Wiley, Hoboken, NJ, 2007.
    • (2007) Mining Graph Data , pp. 17-34
    • Bunke, H.1    Neuhaus, M.2
  • 10
    • 0020166327 scopus 로고
    • Isomorphism of graphs of bounded valence can be tested in polynomial time
    • Luks, E. M., Isomorphism of graphs of bounded valence can be tested in polynomial time. J. Comput. Syst. Sci., 1982, 25, 42-65.
    • (1982) J. Comput. Syst. Sci , vol.25 , pp. 42-65
    • Luks, E.M.1
  • 11
    • 0000353450 scopus 로고    scopus 로고
    • Stochastic generator of chemical structure, 2. Using simulated annealing to search the space of constitutional isomers
    • Faulon, J.-L. Stochastic generator of chemical structure, 2. Using simulated annealing to search the space of constitutional isomers. J. Chem. Inf. Comput. Sci., 1996, 36, 731-740.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 731-740
    • Faulon, J.-L.1
  • 13
    • 0001186084 scopus 로고    scopus 로고
    • Overall connectivities/topological complexities: A new powerful tool for QSPR/QSAR
    • Bonchev, D., Overall connectivities/topological complexities: A new powerful tool for QSPR/QSAR. J. Chem. Inf. Comput. Sci., 2000, 40, 934-941.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 934-941
    • Bonchev, D.1
  • 15
    • 0001731705 scopus 로고
    • HOSE-a novel substructure code
    • Bremser, W. HOSE-a novel substructure code. Anal. Chim. Acta, 1978, 103, 355-365.
    • (1978) Anal. Chim. Acta , vol.103 , pp. 355-365
    • Bremser, W.1
  • 16
    • 0001219854 scopus 로고    scopus 로고
    • Deriving the 3D structure of organic molecules from their infrared spectra
    • Hemmer, M. C., Steinhauer, V., and Gasteiger, J., Deriving the 3D structure of organic molecules from their infrared spectra. Vib. Spectrosc., 1999, 19, 151-164.
    • (1999) Vib. Spectrosc. , vol.19 , pp. 151-164
    • Hemmer, M.C.1    Steinhauer, V.2    Gasteiger, J.3
  • 17
    • 0034648807 scopus 로고    scopus 로고
    • Prediction of three-dimensional molecular structures using information from infrared spectra
    • Hemmer, M. C. and Gasteiger, J., Prediction of three-dimensional molecular structures using information from infrared spectra. Anal. Chim. Acta, 2000, 420, 145-154.
    • (2000) Anal. Chim. Acta , vol.420 , pp. 145-154
    • Hemmer, M.C.1    Gasteiger, J.2
  • 18
    • 33646246986 scopus 로고    scopus 로고
    • Kernel functions for attributed molecular graphs-a new similarity based approach toADME prediction in classification and regression
    • Fröhlich, H., Wegner, J. K., Sieker, F., and Zell, A., Kernel functions for attributed molecular graphs-a new similarity based approach toADME prediction in classification and regression. QSAR Comb. Sci., 2006, 25, 317-326.
    • (2006) QSAR Comb. Sci , vol.25 , pp. 317-326
    • Fröhlich, H.1    Wegner, J.K.2    Sieker, F.3    Zell, A.4
  • 20
    • 5544290537 scopus 로고    scopus 로고
    • Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance
    • Bender, A., Mussa, H. Y., Glen, R. C., and Reiling, S., Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance. J. Chem. Inf. Comput. Sci., 2004, 44, 1708-1718.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1708-1718
    • Bender, A.1    Mussa, H.Y.2    Glen, R.C.3    Reiling, S.4
  • 21
    • 1842690601 scopus 로고    scopus 로고
    • Molecular similarity searching using atom environments, information-based feature selection, and a nave bayesian classifier
    • Bender, A., Mussa, H. Y., Glen, R. C., and Reiling, S., Molecular similarity searching using atom environments, information-based feature selection, and a nave bayesian classifier. J. Chem. Inf. Comput. Sci., 2004, 44, 170-178.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 170-178
    • Bender, A.1    Mussa, H.Y.2    Glen, R.C.3    Reiling, S.4
  • 23
    • 33947485697 scopus 로고
    • A mathematical contribution to structure-activity studies
    • Free, S. M. and Wilson, J.W., A mathematical contribution to structure-activity studies. J. Med. Chem., 1964, 7, 395-399.
    • (1964) J. Med. Chem. , vol.7 , pp. 395-399
    • Free, S.M.1    Wilson, J.W.2
  • 24
    • 84988115618 scopus 로고
    • Validation of the general purpose tripos 5.2 force field
    • Clark, M., Cramer, R., and van Opdenbosch, N., Validation of the general purpose tripos 5.2 force field. J. Comput. Chem., 1989, 10, 982-1012.
    • (1989) J. Comput. Chem , vol.10 , pp. 982-1012
    • Clark, M.1    Cramer, R.2    van Opdenbosch, N.3
  • 25
    • 84986486653 scopus 로고
    • Determination of molecular topology and atomic hybridization states from heavy atom coordinates
    • Meng, E. C. and Lewis, R. A., Determination of molecular topology and atomic hybridization states from heavy atom coordinates. J. Comput. Chem., 1991, 12, 891-898.
    • (1991) J. Comput. Chem , vol.12 , pp. 891-898
    • Meng, E.C.1    Lewis, R.A.2
  • 26
    • 85055200608 scopus 로고    scopus 로고
    • Schroedinger, Macromodel 9.5 Reference Manual
    • Schroedinger, Macromodel 9.5 Reference Manual, 2007.
    • (2007)
  • 27
    • 33646610686 scopus 로고    scopus 로고
    • Daylight Chemical Information Systems, Inc., 2008, Daylight Theory Manual.
    • (2008) Daylight Theory Manual
  • 28
    • 0032149905 scopus 로고    scopus 로고
    • Feature trees: A new molecular similarity measure based on tree matching
    • Rarey, M. and Dixon, J. S. Feature trees: A new molecular similarity measure based on tree matching. J. Comput. Aided Mol. Des., 1998, 12, 471-490.
    • (1998) J. Comput. Aided Mol. Des , vol.12 , pp. 471-490
    • Rarey, M.1    Dixon, J.S.2
  • 29
    • 33845379303 scopus 로고
    • Atom pairs as features in structure- activity studies: Definition and applications
    • Carhart, R. E., Smith, D. H., and Venkataraghavan, R., Atom pairs as features in structure- activity studies: Definition and applications. J. Chem. Inf. Comput. Sci., 1985, 25, 64-73.
    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Venkataraghavan, R.3
  • 30
    • 34147120474 scopus 로고
    • A note on two problems in connexion with graphs
    • Dijkstra, E. W., A note on two problems in connexion with graphs. Num. Math., 1959, 1, 269-271.
    • (1959) Num. Math , vol.1 , pp. 269-271
    • Dijkstra, E.W.1
  • 32
    • 70349610382 scopus 로고    scopus 로고
    • PhD thesis, Ludwig-Maximilians-Universitaet Muenchen
    • Borgwardt, K. M., Graph kernels. PhD thesis, 2007, Ludwig-Maximilians-Universitaet Muenchen.
    • (2007) Graph kernels
    • Borgwardt, K.M.1
  • 33
    • 0038579386 scopus 로고    scopus 로고
    • The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies
    • Faulon, J.-L., Visco, D. P., and Pophale, R. S., The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies. J. Chem. Inf. Comput. Sci., 2003, 43, 707-720.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 707-720
    • Faulon, J.-L.1    Visco, D.P.2    Pophale, R.S.3
  • 34
    • 0038173400 scopus 로고    scopus 로고
    • The signature molecular descriptor. 2. enumerating molecules from their extended valence sequences
    • Faulon, J.-L., Churchwell, C. J., and Visco, D. P. The signature molecular descriptor. 2. enumerating molecules from their extended valence sequences. J. Chem. Inf. Comput. Sci., 2003, 43, 721-734.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 721-734
    • Faulon, J.-L.1    Churchwell, C.J.2    Visco, D.P.3
  • 36
    • 1842639395 scopus 로고    scopus 로고
    • The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences
    • Faulon, J.-L., Collins, M. J., and Carr, R. D. The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences. J. Chem. Inf. Comput. Sci., 2004, 44, 427-436.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 427-436
    • Faulon, J.-L.1    Collins, M.J.2    Carr, R.D.3
  • 37
    • 0032058905 scopus 로고    scopus 로고
    • RECAP-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
    • Lewell, X. Q., Judd, D. B., Watson, S. P., and Hann, M. M., RECAP-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci., 1998, 38, 511-522.
    • (1998) J. Chem. Inf. Comput. Sci , vol.38 , pp. 511-522
    • Lewell, X.Q.1    Judd, D.B.2    Watson, S.P.3    Hann, M.M.4
  • 38
    • 0001232509 scopus 로고    scopus 로고
    • On the properties of bit string-based measures of chemical similarity
    • Flower, D. R., On the properties of bit string-based measures of chemical similarity. J. Chem. Inf. Comput. Sci., 1998, 38, 379-386.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 379-386
    • Flower, D.R.1
  • 42
    • 0008888090 scopus 로고
    • Tripos Inc., St. Louis, MO
    • Tripos, UNITY Reference Manual. Tripos Inc., St. Louis, MO, 1995.
    • (1995) UNITY Reference Manual
  • 43
    • 85055147017 scopus 로고    scopus 로고
    • JChem 3.2, 2006, ChemAxon
    • JChem 3.2, 2006, ChemAxon.
  • 44
    • 20544470856 scopus 로고    scopus 로고
    • Fingal: A novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modelling
    • Brown, N., McKay, B., and Gasteiger, J., Fingal: A novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modelling. QSAR Comb. Sci., 2005, 24, 480-484.
    • (2005) QSAR Comb. Sci , vol.24 , pp. 480-484
    • Brown, N.1    McKay, B.2    Gasteiger, J.3
  • 45
    • 34250851446 scopus 로고    scopus 로고
    • Mathematical correction for fingerprint similarity measures to improve chemical retrieval
    • Swamidass, S. J. and Baldi, P., Mathematical correction for fingerprint similarity measures to improve chemical retrieval. J. Chem. Inf. Model., 2007, 47, 952-964.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 952-964
    • Swamidass, S.J.1    Baldi, P.2
  • 47
    • 31444452744 scopus 로고
    • Automatic generation of 3D-atomic coordinates for organic molecules
    • Gasteiger, J., Rudolph, C., and Sadowski, J., Automatic generation of 3D-atomic coordinates for organic molecules. Tetrahedron Comput. Methodol., 1990, 3, 537-547.
    • (1990) Tetrahedron Comput. Methodol. , vol.3 , pp. 537-547
    • Gasteiger, J.1    Rudolph, C.2    Sadowski, J.3
  • 48
    • 84937352160 scopus 로고
    • Cyclic codes for error detection
    • Peterson, W.W. and Brown, D. T., Cyclic codes for error detection. Proc. IRE, 1961, 49, 228-235.
    • (1961) Proc. IRE , vol.49 , pp. 228-235
    • Peterson, W.W.1    Brown, D.T.2
  • 49
    • 85055181355 scopus 로고    scopus 로고
    • Introducing InChI Key. Chem. Intern., 2007, 29.
    • (2007) Chem. Intern , pp. 29
  • 50
    • 85055142564 scopus 로고    scopus 로고
    • US Government
    • Secure hash standard (shs). FIPS 180-182, 2002, US Government.
    • (2002) FIPS 180-182
  • 51
    • 33847086085 scopus 로고
    • A QSAR investigation of dihydrofolate reductase inhibition by baker triazines based upon molecular shape analysis
    • Hopfinger, A. J., A QSAR investigation of dihydrofolate reductase inhibition by baker triazines based upon molecular shape analysis. J. Am. Chem. Soc., 1980, 102, 7196-7206.
    • (1980) J. Am. Chem. Soc , vol.102 , pp. 7196-7206
    • Hopfinger, A.J.1
  • 52
    • 14944348527 scopus 로고    scopus 로고
    • A shape- based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
    • Rush, T. S., Grant, J. A., Mosyak, L., and Nicholls, A. A shape- based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction. J. Med. Chem., 2005, 48, 1489-1495.
    • (2005) J. Med. Chem. , vol.48 , pp. 1489-1495
    • Rush, T.S.1    Grant, J.A.2    Mosyak, L.3    Nicholls, A.4
  • 53
    • 0027212858 scopus 로고
    • Molecular shape comparison of angiotensin ii receptor antagonists
    • Masek, B. B., Merchant, A., and Matthew, J. B., Molecular shape comparison of angiotensin ii receptor antagonists. J. Med. Chem., 1993, 36, 1230-1238.
    • (1993) J. Med. Chem , vol.36 , pp. 1230-1238
    • Masek, B.B.1    Merchant, A.2    Matthew, J.B.3
  • 54
    • 37649005977 scopus 로고    scopus 로고
    • Shapelets: Possibilities and limitations of shape-based virtual screening
    • Proschak, E., Rupp, M., Derksen, S., and Schneider, G., Shapelets: Possibilities and limitations of shape-based virtual screening. J. Comput. Chem., 2007, 29, 108-114.
    • (2007) J. Comput. Chem , vol.29 , pp. 108-114
    • Proschak, E.1    Rupp, M.2    Derksen, S.3    Schneider, G.4
  • 55
    • 0023381475 scopus 로고
    • Marching cubes: A high resolution 3D surface construction algorithm
    • Lorensen, W. E. and Cline, H. E., Marching cubes: A high resolution 3D surface construction algorithm. Comput. Graph, 1987, 21, 163-169.
    • (1987) Comput. Graph , vol.21 , pp. 163-169
    • Lorensen, W.E.1    Cline, H.E.2
  • 57
    • 84893482610 scopus 로고
    • Asolution for the best rotation to relate two sets of vectors
    • Kabsch, W., Asolution for the best rotation to relate two sets of vectors. Acta Crystallogr., 1976, 32, 922.
    • (1976) Acta Crystallogr. , vol.32 , pp. 922
    • Kabsch, W.1
  • 58
    • 0027080363 scopus 로고
    • Key, lock, and locksmith: Complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs
    • Kellogg, G. E. and Abraham, D. J., Key, lock, and locksmith: Complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs. J. Mol. Graph. Model, 1992, 10, 212-217.
    • (1992) J. Mol. Graph. Model , vol.10 , pp. 212-217
    • Kellogg, G.E.1    Abraham, D.J.2
  • 59
    • 0021871375 scopus 로고
    • A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
    • Goodford, P. J., A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J. Med. Chem., 1985, 28, 849-857.
    • (1985) J. Med. Chem , vol.28 , pp. 849-857
    • Goodford, P.J.1
  • 60
    • 0020475509 scopus 로고
    • Calculation of the electric potential in the active site cleft due to alpha-helix dipoles
    • Warwicker, J. and Watson, H. C., Calculation of the electric potential in the active site cleft due to alpha-helix dipoles. J. Mol. Biol., 1982, 157, 671-679.
    • (1982) J. Mol. Biol , vol.157 , pp. 671-679
    • Warwicker, J.1    Watson, H.C.2
  • 61
    • 0021627141 scopus 로고
    • Electrostatic interactions in globular proteins. Different dielectric models applied to the packing of alpha helices
    • Rogers, N. K. and Sternberg, M. J. Electrostatic interactions in globular proteins. Different dielectric models applied to the packing of alpha helices. J. Mol. Biol., 1984, 174, 527-542.
    • (1984) J. Mol. Biol , vol.174 , pp. 527-542
    • Rogers, N.K.1    Sternberg, M.J.2
  • 62
    • 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., 1994, 37, 4130-4146.
    • (1994) J. Med. Chem , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 63
    • 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., and 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
  • 64
    • 0000125764 scopus 로고
    • A new model for calculating atomic charges in molecules
    • Gasteiger, J. and Marsili, M., A new model for calculating atomic charges in molecules. Tetrahedron Lett., 1978, 34, 3181-3184.
    • (1978) Tetrahedron Lett , vol.34 , pp. 3181-3184
    • Gasteiger, J.1    Marsili, M.2
  • 65
    • 0041446875 scopus 로고
    • Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D structural databases
    • Clark, M., Cramer, R., Jones, D., Patterson, D., and Simeroth, P., Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D structural databases. Tetrahedron Comput. Methodol., 1990, 3, 47-59.
    • (1990) Tetrahedron Comput. Methodol , vol.3 , pp. 47-59
    • Clark, M.1    Cramer, R.2    Jones, D.3    Patterson, D.4    Simeroth, P.5
  • 66
    • 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., 1990, 3, 615-633.
    • (1990) Tetrahedron Comput. Methodol , vol.3 , pp. 615-633
    • Kearsley, S.K.1    Smith, G.M.2
  • 67
    • 0024716284 scopus 로고
    • Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
    • Viswanadhan, V. N., Ghose, A. K., Revankar, G. R., and Robins, R. K., Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics. J. Chem. Inf. Comput. Sci., 1989, 29, 163-172.
    • (1989) J. Chem. Inf. Comput. Sci , vol.29 , pp. 163-172
    • Viswanadhan, V.N.1    Ghose, A.K.2    Revankar, G.R.3    Robins, R.K.4
  • 68
    • 8344246968 scopus 로고    scopus 로고
    • Using quaternions to calculate RMSD
    • Coutsias, E. A., Seok, C., and Dill, K. A., Using quaternions to calculate RMSD. J. Comput. Chem., 2004, 25, 1849-1857.
    • (2004) J. Comput. Chem , vol.25 , pp. 1849-1857
    • Coutsias, E.A.1    Seok, C.2    Dill, K.A.3
  • 69
    • 84986450020 scopus 로고
    • An algorithm for the simultaneous superposition of a structural series
    • Kearsley, S. K., An algorithm for the simultaneous superposition of a structural series. J. Comput. Chem., 1990, 11, 1187-1192.
    • (1990) J. Comput. Chem , vol.11 , pp. 1187-1192
    • Kearsley, S.K.1
  • 70
    • 0028722704 scopus 로고
    • Different approaches toward an automatic structural alignment of drug molecules: Applications to sterol mimics, thrombin and thermolysin inhibitors
    • Klebe, G., Mietzner, T., and Weber, F., Different approaches toward an automatic structural alignment of drug molecules: Applications to sterol mimics, thrombin and thermolysin inhibitors. J. Comput. Aided Mol. Des., 1994, 8, 751-778.
    • (1994) J. Comput. Aided Mol. Des , vol.8 , pp. 751-778
    • Klebe, G.1    Mietzner, T.2    Weber, F.3
  • 71
    • 0034710718 scopus 로고    scopus 로고
    • Grid-independent descriptors (GRIND): A novel class of alignment independent three-dimensional molecular descriptors
    • Pastor, M., Cruciani, G., McLay, I., Pickett, S., and Clementi, S., Grid-independent descriptors (GRIND): A novel class of alignment independent three-dimensional molecular descriptors. J. Med. Chem., 2000, 43, 3233-3243.
    • (2000) J. Med. Chem , vol.43 , pp. 3233-3243
    • Pastor, M.1    Cruciani, G.2    McLay, I.3    Pickett, S.4    Clementi, S.5
  • 72
    • 0034213636 scopus 로고    scopus 로고
    • Predicting blood-brain barrier permeation from three-dimensional molecular structure
    • Crivori, P., Cruciani, G., Carrupt, P.-A., and Testa, B., Predicting blood-brain barrier permeation from three-dimensional molecular structure. J. Med. Chem., 2000, 43, 2204-2216.
    • (2000) J. Med. Chem , vol.43 , pp. 2204-2216
    • Crivori, P.1    Cruciani, G.2    Carrupt, P.-A.3    Testa, B.4
  • 73
    • 0033800498 scopus 로고    scopus 로고
    • VolSurf: A new tool for the pharmacokinetic optimization of lead compounds
    • Cruciani, G., Pastor, M., and Guba, W., VolSurf: A new tool for the pharmacokinetic optimization of lead compounds. Eur. J. Pharm. Sci., 2000, 11(Suppl 2), S29-S39.
    • (2000) Eur. J. Pharm. Sci , vol.11 , pp. S29-S39
    • Cruciani, G.1    Pastor, M.2    Guba, W.3
  • 74
    • 0345720252 scopus 로고
    • Additivity methods in molecular polarizability
    • Miller, K. J., Additivity methods in molecular polarizability. J. Am. Chem. Soc., 1990, 112, 8533-8542.
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 8533-8542
    • Miller, K.J.1
  • 76
    • 0022485091 scopus 로고
    • The ensemble approach to distance geometry: Application to the nicotinic pharmacophore
    • Sheridan, R. P., Nilakantan, R., Dixon, J. S., and 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
  • 78
    • 0027548454 scopus 로고
    • A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
    • Martin, Y. C., Bures, M. G., Danaher, E. A., DeLazzer, J., Lico, I., and Pavlik, P. A., A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists. J. Comput. Aided Mol. Des., 1993, 7, 83-102.
    • (1993) J. Comput. Aided Mol. Des , 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
  • 79
    • 0030137662 scopus 로고    scopus 로고
    • Identification of common functional configurations among molecules
    • Barnum, D., Greene, J., Smellie, A., and Sprague, P., Identification of common functional configurations among molecules. J. Chem. Inf. Comput. Sci., 1996, 36, 563-571.
    • (1996) J. Chem. Inf. Comput. Sci , vol.36 , pp. 563-571
    • Barnum, D.1    Greene, J.2    Smellie, A.3    Sprague, P.4
  • 80
    • 84976668743 scopus 로고
    • Finding all cliques of an undirected graph (algorithm 457)
    • Bron, C. and Kerbosch, J., Finding all cliques of an undirected graph (algorithm 457). Comm. ACM, 1973, 16, 575-576.
    • (1973) Comm. ACM , vol.16 , pp. 575-576
    • Bron, C.1    Kerbosch, J.2
  • 81
    • 0032577270 scopus 로고    scopus 로고
    • A graph-theoretic algorithm for comparative modeling of protein structure
    • Samudrala, R. and Moult, J., A graph-theoretic algorithm for comparative modeling of protein structure. J. Mol. Biol., 1998, 279, 287-302.
    • (1998) J. Mol. Biol , vol.279 , pp. 287-302
    • Samudrala, R.1    Moult, J.2
  • 82
    • 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., 1995, 38, 2091-2102.
    • (1995) J. Med. Chem , vol.38 , pp. 2091-2102
    • Hahn, M.1    Rogers, D.2
  • 83
    • 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
  • 84
    • 0036793298 scopus 로고    scopus 로고
    • The 4D-QSAR Paradigm: Application to a novel set of non-peptidic HIV protease inhibitors
    • Santos-Filho, O. A. and Hopfinger, A. J., The 4D-QSAR Paradigm: Application to a novel set of non-peptidic HIV protease inhibitors. Quant. Struct.-Act. Relat., 2002, 21, 369-381.
    • (2002) Quant. Struct.-Act. Relat. , vol.21 , pp. 369-381
    • Santos-Filho, O.A.1    Hopfinger, A.J.2
  • 85
    • 0037161586 scopus 로고    scopus 로고
    • Vedani, A. and Dobler, M., 5D-QSAR: The key for simulating induced fit? J. Med. Chem., 2002, 45, 2139-2149.
    • (2002) J. Med. Chem , vol.45 , pp. 2139-2149
    • Vedani, A.1    Dobler, M.2
  • 86
    • 0036794599 scopus 로고    scopus 로고
    • Multidimensional QSAR: Moving from three- to fivedimensional concepts
    • Vedani, A. and Dobler, M., Multidimensional QSAR: Moving from three- to fivedimensional concepts. Quant. Struct.-Act. Relat., 2002, 21, 382-390.
    • (2002) Quant. Struct.-Act. Relat. , vol.21 , pp. 382-390
    • Vedani, A.1    Dobler, M.2
  • 87
    • 0000446756 scopus 로고    scopus 로고
    • A Method for visualizing recurrent topological substructures in sets of active molecules
    • Sheridan, R. P. and Miller, M. D., A Method for visualizing recurrent topological substructures in sets of active molecules. J. Chem. Inf. Comput. Sci., 1998, 38, 915-924.
    • (1998) J. Chem. Inf. Comput. Sci , vol.38 , pp. 915-924
    • Sheridan, R.P.1    Miller, M.D.2
  • 88
    • 33646270382 scopus 로고    scopus 로고
    • Training similarity measures for specific activities: Application to reduced graphs
    • Birchall, K., Gillet, V. J., Harper, G., and Pickett, S. D., Training similarity measures for specific activities: Application to reduced graphs. J. Chem. Inf. Model., 2006, 46, 577-586.
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 577-586
    • Birchall, K.1    Gillet, V.J.2    Harper, G.3    Pickett, S.D.4
  • 89
    • 34250813174 scopus 로고    scopus 로고
    • One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties
    • Azencott, C.-A., Ksikes, A., Swamidass, S., Chen, J., Ralaivola, L., and Baldi, P., One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties. J. Chem. Inf. Model., 2007, 47, 965-974.
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 965-974
    • Azencott, C.-A.1    Ksikes, A.2    Swamidass, S.3    Chen, J.4    Ralaivola, L.5    Baldi, P.6
  • 93
    • 37249009571 scopus 로고    scopus 로고
    • Kernel approach to molecular similarity based on iterative graph similarity
    • Rupp, M., Proschak, E., and Schneider, G., Kernel approach to molecular similarity based on iterative graph similarity. J. Chem. Inf. Model., 2007, 47, 2280-2286.
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 2280-2286
    • Rupp, M.1    Proschak, E.2    Schneider, G.3
  • 94
    • 26944486424 scopus 로고    scopus 로고
    • Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity
    • Swamidass, S. J., Chen, J., Bruand, J., Phung, P., Ralaivola, L., and Baldi, P., Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity. Bioinformatics, 2005, 21, 359-368.
    • (2005) Bioinformatics , vol.21 , pp. 359-368
    • Swamidass, S.J.1    Chen, J.2    Bruand, J.3    Phung, P.4    Ralaivola, L.5    Baldi, P.6
  • 96
    • 4444231365 scopus 로고    scopus 로고
    • A survey of kernels for structured data
    • Gaertner, T., A survey of kernels for structured data. ACM SIGKDD Explor. Newslett., 2003, 5, 49-58.
    • (2003) ACM SIGKDD Explor. Newslett , vol.5 , pp. 49-58
    • Gaertner, T.1
  • 99
    • 1542714925 scopus 로고    scopus 로고
    • Mismatch string kernels for discriminative protein classification
    • Leslie, C. S., Eskin, E., Cohen, A., Weston, J., and Noble, W. S., Mismatch string kernels for discriminative protein classification. Bioinformatics, 2004, 20, 467-476.
    • (2004) Bioinformatics , vol.20 , pp. 467-476
    • Leslie, C.S.1    Eskin, E.2    Cohen, A.3    Weston, J.4    Noble, W.S.5
  • 100
    • 0001330098 scopus 로고
    • A general coefficient of similarity and some of its properties
    • Gower, J. C., A general coefficient of similarity and some of its properties. Biometrics, 1971, 27, 857-871.
    • (1971) Biometrics , vol.27 , pp. 857-871
    • Gower, J.C.1
  • 102
    • 65249118294 scopus 로고    scopus 로고
    • Atomic local neighborhood exibility incorporation into a structured similarity measure for QSAR
    • Fechner, N., Jahn, A., Hinselmann, G., and Zell, A., Atomic local neighborhood exibility incorporation into a structured similarity measure for QSAR. J. Chem. Inf. Model, 2009, 49, 549-560.
    • (2009) J. Chem. Inf. Model , vol.49 , pp. 549-560
    • Fechner, N.1    Jahn, A.2    Hinselmann, G.3    Zell, A.4
  • 103
    • 56449090989 scopus 로고    scopus 로고
    • The optimal assignment kernel is not positive definite
    • Vert, J.-P., The optimal assignment kernel is not positive definite. Tech. Rep., 2008.
    • (2008) Tech. Rep.
    • Vert, J.-P.1
  • 104
    • 33750294461 scopus 로고    scopus 로고
    • The pharmacophore kernel for virtual screening with support vector machines
    • 2003-2014
    • Mahe, P., Ralaivola, L., Stoven, V., and Vert, J.-P., The pharmacophore kernel for virtual screening with support vector machines. J. Chem. Inf. Model, 2006, 46, 2003-2014.
    • (2006) J. Chem. Inf. Model , pp. 46
    • Mahe, P.1    Ralaivola, L.2    Stoven, V.3    Vert, J.-P.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.