메뉴 건너뛰기




Volumn 40, Issue 4, 2000, Pages 1046-1051

QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000055756     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990131n     Document Type: Article
Times cited : (83)

References (49)
  • 1
    • 8644243613 scopus 로고
    • Partition Coefficients and Their Uses
    • Leo, A.; Hansch, C.; Elkins, D. Partition Coefficients And Their Uses. Chem. Rev. 1971, 71, 524-616.
    • (1971) Chem. Rev. , vol.71 , pp. 524-616
    • Leo, A.1    Hansch, C.2    Elkins, D.3
  • 3
    • 0041548461 scopus 로고
    • Daylight Chemical Information Systems: Irvine, CA
    • Leo, A. J. ClogP; Daylight Chemical Information Systems: Irvine, CA, 1991.
    • (1991) ClogP
    • Leo, A.J.1
  • 4
    • 0000486708 scopus 로고
    • Assessment of Methods Used for Predicting Lipophilicity: Application to Nucleosides and Nudeoside Bases
    • Viswanadhan, V. N.; Reddy, M. R.; Bacquet, R. J.; Erion, D. M. Assessment of Methods Used for Predicting Lipophilicity: Application to Nucleosides and Nudeoside Bases. J. Comput. Chem. 1993, 9, 1019-1026.
    • (1993) J. Comput. Chem. , vol.9 , pp. 1019-1026
    • Viswanadhan, V.N.1    Reddy, M.R.2    Bacquet, R.J.3    Erion, D.M.4
  • 5
    • 0028464119 scopus 로고
    • Computer Automated logP Calculations Based on an Extended Group Contribution Approach
    • Klopman, G.; Li, J.-Y.; Wang, S.; Dimayuga, M. Computer Automated logP Calculations Based on an Extended Group Contribution Approach. J. Chem. Inf. Comput. Sci. 1994, 34, 752-781.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 752-781
    • Klopman, G.1    Li, J.-Y.2    Wang, S.3    Dimayuga, M.4
  • 7
    • 0042550599 scopus 로고
    • Saturated Hydrocarbons
    • Barton, D. H. R., Ollis, W. D., Eds.; Pergamon Press: Oxford, Chapter 2
    • Clark, T.; McKervey, M. A. Saturated Hydrocarbons, In Comprehensive Organic Chemistry; Barton, D. H. R., Ollis, W. D., Eds.; Pergamon Press: Oxford, 1979; Vol. 1, Chapter 2, pp 37-120.
    • (1979) Comprehensive Organic Chemistry , vol.1 , pp. 37-120
    • Clark, T.1    McKervey, M.A.2
  • 9
    • 0028427706 scopus 로고
    • Estimation of normal boiling points from group contributions
    • Stein, S. E.; Brown, R. L. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 1994, 34, 581-587.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 581-587
    • Stein, S.E.1    Brown, R.L.2
  • 10
    • 0028517402 scopus 로고
    • New group contribution method for estimating properties of pure compounds
    • Constantinou, L.; Gani, R. New group contribution method for estimating properties of pure compounds. AICHe J. 1994, 40, 237-244.
    • (1994) AICHe J. , vol.40 , pp. 237-244
    • Constantinou, L.1    Gani, R.2
  • 11
    • 0026914713 scopus 로고
    • Estimation of aqueos solubility of organic molecules by the group contribution approach. Application to the study of biodegradation
    • Klopman, G.; Wang, S.; Balthasar, D. M. Estimation of aqueos solubility of organic molecules by the group contribution approach. Application to the study of biodegradation. J. Chem. Inf. Comput. Sci. 1992, 32, 474-482.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 474-482
    • Klopman, G.1    Wang, S.2    Balthasar, D.M.3
  • 12
    • 0028990049 scopus 로고
    • Group contribution methods to estimate water solubility of organic chemicals
    • Kuhne, R.; Ebert, R.-U.; Kleint, F.; Schmidt, G.; Schuurmann, G. Group contribution methods to estimate water solubility of organic chemicals. Chemosphere 1995, 30, 2061-2077.
    • (1995) Chemosphere , vol.30 , pp. 2061-2077
    • Kuhne, R.1    Ebert, R.-U.2    Kleint, F.3    Schmidt, G.4    Schuurmann, G.5
  • 13
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Rev. 1997, 23, 3-25.
    • (1997) Advanced Drug Delivery Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 14
    • 0032572816 scopus 로고    scopus 로고
    • A Scoring Scheme for Discriminating between Drugs and Nondrugs
    • Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating between Drugs and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 15
    • 0001728108 scopus 로고    scopus 로고
    • Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network
    • Breindl, A.; Beck, B.; Clark, T.; Glen, R. C.; Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network. J. Mol. Model 1997, 3, 142-155.
    • (1997) J. Mol. Model , vol.3 , pp. 142-155
    • Breindl, A.1    Beck, B.2    Clark, T.3    Glen, R.C.4
  • 17
    • 0000927515 scopus 로고
    • Relationships of Critical Constants and Boiling Points to Computed Molecular Surface Properties
    • Murray, J. S.; Lane, P.; Brinck, T.; Paulsen, K.; Grice, M. E. Politzer, P. Relationships of Critical Constants and Boiling Points to Computed Molecular Surface Properties. J. Phys. Chem. 1993, 97, 9369-9373.
    • (1993) J. Phys. Chem. , vol.97 , pp. 9369-9373
    • Murray, J.S.1    Lane, P.2    Brinck, T.3    Paulsen, K.4    Grice, M.E.5    Politzer, P.6
  • 19
    • 0001533554 scopus 로고    scopus 로고
    • Statistical analysis of the molecular surface electrostatic potential: An approach to describing noncovalent interactions in condensed phases
    • Murray, J. S.; Politzer, P. Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases. J. Mol. Struct. (THEOCHEM) 1998, 425, 107-114.
    • (1998) J. Mol. Struct. (THEOCHEM) , vol.425 , pp. 107-114
    • Murray, J.S.1    Politzer, P.2
  • 21
    • 84962469661 scopus 로고
    • Multicenter Point Charge Model for High Quality Molecular Electrostatic Potentials from AMI Calculations
    • Rauhut, G.; Clark, T. Multicenter Point Charge Model for High Quality Molecular Electrostatic Potentials from AMI Calculations, J. Comput. Chem. 1993, 14, 503-509.
    • (1993) J. Comput. Chem. , vol.14 , pp. 503-509
    • Rauhut, G.1    Clark, T.2
  • 22
    • 84986435875 scopus 로고
    • The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials
    • Beck, B.; Rauhut, G.; Clark, T. The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials. J. Comput. Chem. 1995, 15, 1064-1073.
    • (1995) J. Comput. Chem. , vol.15 , pp. 1064-1073
    • Beck, B.1    Rauhut, G.2    Clark, T.3
  • 23
    • 0010035924 scopus 로고    scopus 로고
    • Some Biological Applications of Semiempirical MO Theory
    • 10
    • Beck, B.; Clark, T. Some Biological Applications of Semiempirical MO Theory. Perspectives Drug Discovery Design 1998, 9/10/11, 131-159.
    • (1998) Perspectives Drug Discovery Design , vol.9-11 , pp. 131-159
    • Beck, B.1    Clark, T.2
  • 27
    • 84988122931 scopus 로고
    • An Algorithm for the Location of Transition States
    • Baker, J. An Algorithm for the Location of Transition States. J. Comput. Chem. 1985, 7, 385-395.
    • (1985) J. Comput. Chem. , vol.7 , pp. 385-395
    • Baker, J.1
  • 28
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
    • (1988) J. Chem. Inf. Comput. Sci. , vol.28 , pp. 31-36
    • Weininger, D.1
  • 29
    • 85037500918 scopus 로고    scopus 로고
    • Oxford Molecular: Medawar Centre, Oxford Science Park, Oxford, OX4 4GA, UK
    • Sadowski, J.; Gasteiger, J. Corina v. 1.8; Oxford Molecular: Medawar Centre, Oxford Science Park, Oxford, OX4 4GA, UK.
    • J. Corina V. 1.8
    • Sadowski, J.1    Gasteiger2
  • 30
    • 84986435733 scopus 로고
    • GEPOL: An Improved Description of Molecular Surfaces. III. a New Algorithm for the Computation of a Solvent-Excluding Surface
    • Pascual-Ahuir, J. L.; Silla, E.; Tuñon, I. GEPOL: An Improved Description of Molecular Surfaces. III. A New Algorithm for the Computation of a Solvent-Excluding Surface. J. Comput. Chem. 1994, 15, 1127-1138.
    • (1994) J. Comput. Chem. , vol.15 , pp. 1127-1138
    • Pascual-Ahuir, J.L.1    Silla, E.2    Tuñon, I.3
  • 31
    • 0011991027 scopus 로고
    • Jochum, C., Hicks, M. G., Sunkel, J., Eds., Springer: Berlin-Heidelberg
    • Marsili, M. In Physical Property Prediction in Organic Chemistry; Jochum, C., Hicks, M. G., Sunkel, J., Eds., Springer: Berlin-Heidelberg, 1988; p 249.
    • (1988) Physical Property Prediction in Organic Chemistry , pp. 249
    • Marsili, M.1
  • 32
    • 0011004341 scopus 로고
    • Calculation of molecular electronic polarisabilities. Comparison of different methods
    • Rinaldi, D.; Rivail, J. Calculation of molecular electronic polarisabilities. Comparison of different methods. Theor. Chim. Acta 1974a, 32, 243-251.
    • (1974) Theor. Chim. Acta , vol.32 , pp. 243-251
    • Rinaldi, D.1    Rivail, J.2
  • 37
    • 85037503996 scopus 로고    scopus 로고
    • Vesta Service Inc.: 1001 Grenn Bay Rd., Box 196, Winnetka, IL 60093. USA
    • Qnet97; Vesta Service Inc.: 1001 Grenn Bay Rd., Box 196, Winnetka, IL 60093. USA.
    • Qnet97
  • 39
    • 85037518988 scopus 로고    scopus 로고
    • Hawkins, D. M. FIRM; http://www.stat.umn.edu/users/FIRM/index.html.
    • FIRM
    • Hawkins, D.M.1
  • 40
    • 0030278197 scopus 로고    scopus 로고
    • Assessment of n-octanol/water partition coefficient: When is the assessment reliable?
    • Gombar, V. K.; Enslein, K. Assessment of n-octanol/water partition coefficient: when is the assessment reliable? J. Chem. Inf. Comput. Sci. 1996, 36, 1127-1134.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1127-1134
    • Gombar, V.K.1    Enslein, K.2
  • 41
    • 0024656378 scopus 로고
    • A New Method for the Estimation of Partition Coefficient
    • Bodor, N.; Gabanyi, Z.; Wong, C.-K. A New Method for the Estimation of Partition Coefficient. J. Am. Chem. Soc. 1989, 111, 3783-3786.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 3783-3786
    • Bodor, N.1    Gabanyi, Z.2    Wong, C.-K.3
  • 44
    • 85037520083 scopus 로고    scopus 로고
    • http://www.acdlabs.cotn.
  • 45
    • 0000449202 scopus 로고    scopus 로고
    • Enhanced 3D-Databases: A Fully Electrostatic Database of AMI -Optimized Structures
    • Beck, B.; Horn, A.; Carpenter, J. E.; Clark, T. Enhanced 3D-Databases: A Fully Electrostatic Database of AMI -Optimized Structures. J. Chem. Inf. Camput. Sci. 1998, 38, 1214-1217.
    • (1998) J. Chem. Inf. Camput. Sci. , vol.38 , pp. 1214-1217
    • Beck, B.1    Horn, A.2    Carpenter, J.E.3    Clark, T.4
  • 46
    • 85037509460 scopus 로고    scopus 로고
    • Maybridge Chemicals Company Ltd., Trevillet, Tintagel, Cornwall PL34 OHW, England
    • Maybridge Chemicals Company Ltd., Trevillet, Tintagel, Cornwall PL34 OHW, England.
  • 48
    • 0000853599 scopus 로고    scopus 로고
    • QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors
    • Liang, C.; Gallagher, D. A. QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors. J. Chem. Int. Comput. Sci. 1998, 38, 321-324.
    • (1998) J. Chem. Int. Comput. Sci. , vol.38 , pp. 321-324
    • Liang, C.1    Gallagher, D.A.2
  • 49
    • 85037505749 scopus 로고    scopus 로고
    • manuscript in preparation
    • Chalk, A., Beck, B., Clark, T., manuscript in preparation.
    • Chalk1    A2    Beck3    B4    Clark5    T6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.