메뉴 건너뛰기




Volumn 437, Issue 1-2, 2012, Pages 232-241

Prediction of aqueous solubility of drug-like molecules using a novel algorithm for automatic adjustment of relative importance of descriptors implemented in counter-propagation artificial neural networks

Author keywords

Artificial neural network; Prediction of solubility; Relative importance of descriptors

Indexed keywords

OCTANOL; WATER;

EID: 84866731321     PISSN: 03785173     EISSN: 18733476     Source Type: Journal    
DOI: 10.1016/j.ijpharm.2012.08.022     Document Type: Article
Times cited : (19)

References (67)
  • 1
    • 84866742920 scopus 로고    scopus 로고
    • Advanced Chemistry Development, Inc. (ACD/Labs) Toronto, ON, Canada
    • ACD/LogP Freeware, version 12.01 2010 Advanced Chemistry Development, Inc. (ACD/Labs) Toronto, ON, Canada
    • (2010) ACD/LogP Freeware, Version 12.01
  • 2
    • 33645466603 scopus 로고    scopus 로고
    • In Silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: Trends problems and solutions
    • K.V. Balakin, N.P. Savchuk, and I.V. Tetko In Silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends problems and solutions Curr. Med. Chem. 13 2006 223 241
    • (2006) Curr. Med. Chem. , vol.13 , pp. 223-241
    • Balakin, K.V.1    Savchuk, N.P.2    Tetko, I.V.3
  • 3
    • 15244339914 scopus 로고    scopus 로고
    • In silico predictions of drug solubility and permeability: Two rate-limiting barriers to oral drug absorption
    • C.A.S. Bergström In silico predictions of drug solubility and permeability: two rate-limiting barriers to oral drug absorption Basic Clin. Pharmacol. Toxicol. 96 2005 156 161
    • (2005) Basic Clin. Pharmacol. Toxicol. , vol.96 , pp. 156-161
    • Bergström, C.A.S.1
  • 4
    • 0036179239 scopus 로고    scopus 로고
    • Experimental and computational screening models for prediction of aqueous drug solubility
    • C.A.S. Bergström, U. Norinder, K. Luthman, and P. Artursson Experimental and computational screening models for prediction of aqueous drug solubility Pharm. Res. 19 2002 182 188
    • (2002) Pharm. Res. , vol.19 , pp. 182-188
    • Bergström, C.A.S.1    Norinder, U.2    Luthman, K.3    Artursson, P.4
  • 7
    • 60749105377 scopus 로고    scopus 로고
    • Using measured pKa Log P and solubility to investigate supersaturation and predict BCS class
    • K.J. Box, and J.E.A. Comer Using measured pKa Log P and solubility to investigate supersaturation and predict BCS class Curr. Drug Metab. 9 2008 869 878
    • (2008) Curr. Drug Metab. , vol.9 , pp. 869-878
    • Box, K.J.1    Comer, J.E.A.2
  • 8
    • 33745053147 scopus 로고    scopus 로고
    • Equilibrium versus kinetic measurements of aqueous solubility, and the ability of compounds to supersaturate in solution - A validation study
    • K.J. Box, G. Völgyi, E. Baka, M. Stuart, K. Takács- Novák, and J.E.A. Comer Equilibrium versus kinetic measurements of aqueous solubility, and the ability of compounds to supersaturate in solution - a validation study J. Pharm. Sci. 95 2006 1298 1307
    • (2006) J. Pharm. Sci. , vol.95 , pp. 1298-1307
    • Box, K.J.1    Völgyi, G.2    Baka, E.3    Stuart, M.4    Takács-Novák, K.5    Comer, J.E.A.6
  • 9
    • 19644396888 scopus 로고    scopus 로고
    • Linear and nonlinear methods in modeling the aqueous solubility of organic compounds
    • C. Catana, H. Gao, C. Orrenius, and P.F.W. Stouten Linear and nonlinear methods in modeling the aqueous solubility of organic compounds J. Chem. Inf. Model. 45 2005 170 176
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 170-176
    • Catana, C.1    Gao, H.2    Orrenius, C.3    Stouten, P.F.W.4
  • 10
    • 0035991642 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of organic compounds using a quantitative structure - Property relationship
    • X. Chen, S.J. Cho, Y. Li, and S. Venkatesh Prediction of aqueous solubility of organic compounds using a quantitative structure - property relationship J. Pharm. Sci. 91 2002 1838 1852
    • (2002) J. Pharm. Sci. , vol.91 , pp. 1838-1852
    • Chen, X.1    Cho, S.J.2    Li, Y.3    Venkatesh, S.4
  • 11
    • 0041731599 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of a diverse set of compounds using quantitative structure - Property relationships
    • A. Cheng, and K.M. Merz Prediction of aqueous solubility of a diverse set of compounds using quantitative structure - property relationships J. Med. Chem. 46 2003 3572 3580
    • (2003) J. Med. Chem. , vol.46 , pp. 3572-3580
    • Cheng, A.1    Merz, K.M.2
  • 13
    • 0031741846 scopus 로고    scopus 로고
    • Physical chemical properties of oral drug candidates in the discovery and exploratory development settings
    • W. Curatolo Physical chemical properties of oral drug candidates in the discovery and exploratory development settings Pharm. Sci. Technol. Today 1 1998 387 393
    • (1998) Pharm. Sci. Technol. Today , vol.1 , pp. 387-393
    • Curatolo, W.1
  • 14
    • 13544270908 scopus 로고    scopus 로고
    • Predicting aqueous solubility from structure
    • J.S. Delaney Predicting aqueous solubility from structure Drug Discov. Today 10 2005 289 295
    • (2005) Drug Discov. Today , vol.10 , pp. 289-295
    • Delaney, J.S.1
  • 15
    • 0037523454 scopus 로고    scopus 로고
    • Profiling drug-like properties in discovery research
    • L. Di, and E.H. Kerns Profiling drug-like properties in discovery research Curr. Opin. Chem. Biol. 7 2003 402 408
    • (2003) Curr. Opin. Chem. Biol. , vol.7 , pp. 402-408
    • Di, L.1    Kerns, E.H.2
  • 16
    • 50649105956 scopus 로고    scopus 로고
    • New QSPR study for the prediction of aqueous solubility of drug-like compounds
    • P.R. Duchowicz, A. Talevi, L.E. Bruno-Blanch, and E.A. Castro New QSPR study for the prediction of aqueous solubility of drug-like compounds Bioorg. Med. Chem. 16 2008 7944 7955
    • (2008) Bioorg. Med. Chem. , vol.16 , pp. 7944-7955
    • Duchowicz, P.R.1    Talevi, A.2    Bruno-Blanch, L.E.3    Castro, E.A.4
  • 17
    • 77951861149 scopus 로고    scopus 로고
    • The importance of the accuracy of the experimental data for the prediction of solubility
    • S. Eric, M. Kalinic, A. Popovic, H. Makic, E. Civic, and M. Bektasevic The importance of the accuracy of the experimental data for the prediction of solubility J. Serb. Chem. Soc. 75 2010 483 495
    • (2010) J. Serb. Chem. Soc. , vol.75 , pp. 483-495
    • Eric, S.1    Kalinic, M.2    Popovic, A.3    Makic, H.4    Civic, E.5    Bektasevic, M.6
  • 18
    • 2142829286 scopus 로고    scopus 로고
    • Prediction of selectivity of [alpha]1-adrenergic antagonists by counterpropagation neural network (CP-ANN)
    • S. Eric, T. Solmajer, J. Zupan, M. Novic, M. Oblak, and D. Agbaba Prediction of selectivity of [alpha]1-adrenergic antagonists by counterpropagation neural network (CP-ANN) Il Farmaco 59 2004 389 395
    • (2004) Il Farmaco , vol.59 , pp. 389-395
    • Eric, S.1    Solmajer, T.2    Zupan, J.3    Novic, M.4    Oblak, M.5    Agbaba, D.6
  • 19
    • 34548014048 scopus 로고    scopus 로고
    • Computational approaches to determine drug solubility
    • B. Faller, and P. Ertl Computational approaches to determine drug solubility Adv. Drug Deliv. Rev. 59 2007 533 545
    • (2007) Adv. Drug Deliv. Rev. , vol.59 , pp. 533-545
    • Faller, B.1    Ertl, P.2
  • 20
    • 84858082037 scopus 로고    scopus 로고
    • Busting the black box myth: Designing out unwanted ADMET properties with machine learning approaches
    • R. Fraczkiewicz, D. Zhuang, J. Zhang, D. Miller, and W. Woltosz Busting the black box myth: designing out unwanted ADMET properties with machine learning approaches CICSJ Bull. 27 2009 96 102
    • (2009) CICSJ Bull. , vol.27 , pp. 96-102
    • Fraczkiewicz, R.1    Zhuang, D.2    Zhang, J.3    Miller, D.4    Woltosz, W.5
  • 21
    • 77953911489 scopus 로고    scopus 로고
    • Estimation of drug solubility in water PEG 400 and their binary mixtures using the molecular structures of solutes
    • T. Ghafourian, and A.H.A. Bozorgi Estimation of drug solubility in water PEG 400 and their binary mixtures using the molecular structures of solutes Eur. J. Pharm. Sci. 40 2010 430 440
    • (2010) Eur. J. Pharm. Sci. , vol.40 , pp. 430-440
    • Ghafourian, T.1    Bozorgi, A.H.A.2
  • 22
    • 53849129396 scopus 로고    scopus 로고
    • QSPR studies for solubility parameter by means of genetic algorithm-based multivariate linear regression and generalized regression neural network
    • F. Gharagheizi QSPR studies for solubility parameter by means of genetic algorithm-based multivariate linear regression and generalized regression neural network QSAR Comb. Sci. 27 2008 165 170
    • (2008) QSAR Comb. Sci. , vol.27 , pp. 165-170
    • Gharagheizi, F.1
  • 23
    • 0344004828 scopus 로고    scopus 로고
    • Feature selection for optimized skin tumor recognition using genetic algorithms
    • H. Handels, T. Roß, J. Kreusch, H.H. Wolff, and S.J. Pöppl Feature selection for optimized skin tumor recognition using genetic algorithms Artif. Intell. Med. 16 1999 283 297
    • (1999) Artif. Intell. Med. , vol.16 , pp. 283-297
    • Handels, H.1    Roß, T.2    Kreusch, J.3    Wolff, H.H.4    Pöppl, S.J.5
  • 24
    • 0031084988 scopus 로고    scopus 로고
    • GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists
    • K. Hasegawa, Y. Miyashita, and K. Funatsu GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists J. Chem. Inf. Comput. Sci. 37 1997 306 310
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 306-310
    • Hasegawa, K.1    Miyashita, Y.2    Funatsu, K.3
  • 27
    • 0038768850 scopus 로고    scopus 로고
    • Influence of physicochemical properties on dissolution of drugs in the gastrointestinal tract
    • D. Hörter, and J.B. Dressman Influence of physicochemical properties on dissolution of drugs in the gastrointestinal tract Adv. Drug Deliv. Rev. 25 1997 3 14
    • (1997) Adv. Drug Deliv. Rev. , vol.25 , pp. 3-14
    • Hörter, D.1    Dressman, J.B.2
  • 28
    • 39449138204 scopus 로고    scopus 로고
    • Why are some properties more difficult to predict than others?. A study of QSPR models of solubility melting point, and Log P
    • L.D. Hughes, D.S. Palmer, F. Nigsch, and J.B.O. Mitchell Why are some properties more difficult to predict than others?. A study of QSPR models of solubility melting point, and Log P J. Chem. Inf. Model. 48 2008 220 232
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 220-232
    • Hughes, L.D.1    Palmer, D.S.2    Nigsch, F.3    Mitchell, J.B.O.4
  • 29
    • 0001645890 scopus 로고    scopus 로고
    • Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology
    • J. Huuskonen Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology J. Chem. Inf. Comput. Sci. 40 2000 773 777
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 773-777
    • Huuskonen, J.1
  • 30
    • 47349119393 scopus 로고    scopus 로고
    • Prediction of drug solubility from molecular structure using a drug-like training set
    • J. Huuskonen, D.J. Livingstone, and D.T. Manallack Prediction of drug solubility from molecular structure using a drug-like training set SAR QSAR Environ. Res. 19 2008 191 212
    • (2008) SAR QSAR Environ. Res. , vol.19 , pp. 191-212
    • Huuskonen, J.1    Livingstone, D.J.2    Manallack, D.T.3
  • 31
    • 33747183101 scopus 로고    scopus 로고
    • Recent progress in the computational prediction of aqueous solubility and absorption
    • S.R. Johnson, and W. Zheng Recent progress in the computational prediction of aqueous solubility and absorption AAPS J. 8 2006 E27 E40
    • (2006) AAPS J. , vol.8
    • Johnson, S.R.1    Zheng, W.2
  • 32
    • 0037204544 scopus 로고    scopus 로고
    • Prediction of drug solubility from structure
    • W.L. Jorgensen, and E.M. Duffy Prediction of drug solubility from structure Adv. Drug Deliv. Rev. 54 2002 355 366
    • (2002) Adv. Drug Deliv. Rev. , vol.54 , pp. 355-366
    • Jorgensen, W.L.1    Duffy, E.M.2
  • 33
    • 0001238580 scopus 로고
    • Genetic algorithms as a tool for wavelength selection in multivariate calibration
    • D. Jouan-Rimbaud, D.-L. Massart, R. Leardi, and O.E. De Noord Genetic algorithms as a tool for wavelength selection in multivariate calibration Anal. Chem. 67 1995 4295 4301
    • (1995) Anal. Chem. , vol.67 , pp. 4295-4301
    • Jouan-Rimbaud, D.1    Massart, D.-L.2    Leardi, R.3    De Noord, O.E.4
  • 36
    • 0003410791 scopus 로고    scopus 로고
    • 3rd ed. Springer-Verlag Berlin
    • T. Kohonen Self-organizing Maps 3rd ed. 2001 Springer-Verlag Berlin p. 352
    • (2001) Self-organizing Maps , pp. 352
    • Kohonen, T.1
  • 37
    • 36849005551 scopus 로고    scopus 로고
    • Counter-propagation neural networks in Matlab
    • I. Kuzmanovski, and M. Novic Counter-propagation neural networks in Matlab Chemometr. Intell. Lab. 90 2008 84 91
    • (2008) Chemometr. Intell. Lab. , vol.90 , pp. 84-91
    • Kuzmanovski, I.1    Novic, M.2
  • 38
    • 65149104412 scopus 로고    scopus 로고
    • Automatic adjustment of the relative importance of different input variables for optimization of counter-propagation artificial neural networks
    • I. Kuzmanovski, M. Novic, and M. Trpkovska Automatic adjustment of the relative importance of different input variables for optimization of counter-propagation artificial neural networks Anal. Chim. Acta 642 2009 142 147
    • (2009) Anal. Chim. Acta , vol.642 , pp. 142-147
    • Kuzmanovski, I.1    Novic, M.2    Trpkovska, M.3
  • 39
    • 0345019845 scopus 로고    scopus 로고
    • Genetic algorithms applied to feature selection in PLS regression: How and when to use them
    • R. Leardi, and A. Lupiáñez González Genetic algorithms applied to feature selection in PLS regression: how and when to use them Chemometr. Intell. Lab. 41 1998 195 207
    • (1998) Chemometr. Intell. Lab. , vol.41 , pp. 195-207
    • Leardi, R.1    Lupiáñez González, A.2
  • 40
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • C.A. Lipinski, F. Lombardo, B.W. Dominy, and P.J. Feeney Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Deliv. Rev. 23 1997 3 25
    • (1997) Adv. Drug Deliv. Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 41
    • 20344377894 scopus 로고    scopus 로고
    • The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine
    • H.X. Liu, R.J. Hu, R.S. Zhang, X.J. Yao, M.C. Liu, Z.D. Hu, and B.T. Fan The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine J. Comput. Aided Mol. Des. 19 2005 33 46
    • (2005) J. Comput. Aided Mol. Des. , vol.19 , pp. 33-46
    • Liu, H.X.1    Hu, R.J.2    Zhang, R.S.3    Yao, X.J.4    Liu, M.C.5    Hu, Z.D.6    Fan, B.T.7
  • 42
    • 0347717608 scopus 로고    scopus 로고
    • In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated pKa and AlogP98 values
    • M. Lobell, and V. Sivarajah In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated pKa and AlogP98 values Mol. Divers. 7 2003 69 87
    • (2003) Mol. Divers. , vol.7 , pp. 69-87
    • Lobell, M.1    Sivarajah, V.2
  • 43
    • 24044549995 scopus 로고    scopus 로고
    • Prediction of pKa for neutral and basic drugs based on radial basis function neural networks and the heuristic method
    • F. Luan, W. Ma, H. Zhang, X. Zhang, M. Liu, Z. Hu, and B. Fan Prediction of pKa for neutral and basic drugs based on radial basis function neural networks and the heuristic method Pharm. Res. 22 2005 1454 1460
    • (2005) Pharm. Res. , vol.22 , pp. 1454-1460
    • Luan, F.1    Ma, W.2    Zhang, H.3    Zhang, X.4    Liu, M.5    Hu, Z.6    Fan, B.7
  • 45
    • 84866730105 scopus 로고    scopus 로고
    • Rapid-I GmbH Dortmund, Germany
    • RapidMiner, version 5.2 2012 Rapid-I GmbH Dortmund, Germany
    • (2012) RapidMiner, Version 5.2
  • 46
    • 27644595841 scopus 로고    scopus 로고
    • Aqueous and cosolvent solubility data for drug-like organic compounds
    • E. Rytting, K.A. Lentz, X.-Q. Chen, F. Qian, and S. Venkatesh Aqueous and cosolvent solubility data for drug-like organic compounds AAPS J. 7 2005 E78 E105
    • (2005) AAPS J. , vol.7
    • Rytting, E.1    Lentz, K.A.2    Chen, X.-Q.3    Qian, F.4    Venkatesh, S.5
  • 47
    • 0000768740 scopus 로고
    • A combined application of two different neural network types for the prediction of chemical reactivity
    • V. Simon, J. Gasteiger, and J. Zupan A combined application of two different neural network types for the prediction of chemical reactivity J. Am. Chem. Soc. 115 1993 9148 9159
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 9148-9159
    • Simon, V.1    Gasteiger, J.2    Zupan, J.3
  • 48
    • 0034333362 scopus 로고    scopus 로고
    • Wavelength selection and optimization of pattern recognition methods using the genetic algorithm
    • B.M. Smith, and P.J. Gemperline Wavelength selection and optimization of pattern recognition methods using the genetic algorithm Anal. Chim. Acta 423 2000 167 177
    • (2000) Anal. Chim. Acta , vol.423 , pp. 167-177
    • Smith, B.M.1    Gemperline, P.J.2
  • 49
    • 0029970338 scopus 로고    scopus 로고
    • Evolutionary optimization in quantitative structure-activity relationship: An application of genetic neural networks
    • S.-S. So, and M. Karplus Evolutionary optimization in quantitative structure-activity relationship: an application of genetic neural networks J. Med. Chem. 39 1996 1521 1530
    • (1996) J. Med. Chem. , vol.39 , pp. 1521-1530
    • So, S.-S.1    Karplus, M.2
  • 50
    • 10044262541 scopus 로고    scopus 로고
    • Wavefunction Inc. Irvine, CA, USA
    • Spartan'02 for Linux 2002 Wavefunction Inc. Irvine, CA, USA
    • (2002) Spartan'02 for Linux
  • 52
    • 78649522324 scopus 로고    scopus 로고
    • Prediction of toxicity and data exploratory analysis of estrogen-active endocrine disruptors using counter-propagation artificial neural networks
    • N. Stojic, S. Eric, and I. Kuzmanovski Prediction of toxicity and data exploratory analysis of estrogen-active endocrine disruptors using counter-propagation artificial neural networks J. Mol. Graph. Model. 29 2010 450 460
    • (2010) J. Mol. Graph. Model. , vol.29 , pp. 450-460
    • Stojic, N.1    Eric, S.2    Kuzmanovski, I.3
  • 53
    • 77953617051 scopus 로고    scopus 로고
    • Counter-propagation artificial neural networks as a tool for prediction of pKBH+ for series of amides
    • G. Stojkovic, M. Novic, and I. Kuzmanovski Counter-propagation artificial neural networks as a tool for prediction of pKBH+ for series of amides Chemometr. Intell. Lab. 102 2010 123 129
    • (2010) Chemometr. Intell. Lab. , vol.102 , pp. 123-129
    • Stojkovic, G.1    Novic, M.2    Kuzmanovski, I.3
  • 54
    • 13844320734 scopus 로고    scopus 로고
    • Chasing equilibrium: Measuring the intrinsic solubility of weak acids and bases
    • M. Stuart, and K. Box Chasing equilibrium: measuring the intrinsic solubility of weak acids and bases Anal. Chem. 77 2005 983 990
    • (2005) Anal. Chem. , vol.77 , pp. 983-990
    • Stuart, M.1    Box, K.2
  • 56
    • 84906449885 scopus 로고    scopus 로고
    • In silico predictions of solubility
    • J.B. Taylor, D.J. Triggle, Elsevier Amsterdam
    • J. Taskinen, and U. Norinder In silico predictions of solubility J.B. Taylor, D.J. Triggle, Comprehensive Medicinal Chemistry II 2007 Elsevier Amsterdam 627 648
    • (2007) Comprehensive Medicinal Chemistry II , pp. 627-648
    • Taskinen, J.1    Norinder, U.2
  • 58
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling: Towards prediction paradise?
    • H. van de Waterbeemd, and E. Gifford ADMET in silico modelling: towards prediction paradise? Nat. Rev. Drug Discov. 2 2003 192 204
    • (2003) Nat. Rev. Drug Discov. , vol.2 , pp. 192-204
    • Van De Waterbeemd, H.1    Gifford, E.2
  • 60
    • 65249097797 scopus 로고    scopus 로고
    • Aqueous solubility prediction based on weighted atom type counts and solvent accessible surface areas
    • J. Wang, T. Hou, and X. Xu Aqueous solubility prediction based on weighted atom type counts and solvent accessible surface areas J. Chem. Inf. Model. 49 2009 571 581
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 571-581
    • Wang, J.1    Hou, T.2    Xu, X.3
  • 61
    • 34547702167 scopus 로고    scopus 로고
    • Development of reliable aqueous solubility models and their application in druglike analysis
    • J. Wang, G. Krudy, T. Hou, W. Zhang, G. Holland, and X. Xu Development of reliable aqueous solubility models and their application in druglike analysis J. Chem. Inf. Model. 47 2007 1395 1404
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 1395-1404
    • Wang, J.1    Krudy, G.2    Hou, T.3    Zhang, W.4    Holland, G.5    Xu, X.6
  • 62
    • 5444250595 scopus 로고    scopus 로고
    • QSAR models for the prediction of binding affinities to human serum albumin using the heuristic method and a support vector machine
    • C.X. Xue, R.S. Zhang, H.X. Liu, X.J. Yao, M.C. Liu, Z.D. Hu, and B.T. Fan QSAR models for the prediction of binding affinities to human serum albumin using the heuristic method and a support vector machine J. Chem. Inf. Comput. Sci. 44 2004 1693 1700
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1693-1700
    • Xue, C.X.1    Zhang, R.S.2    Liu, H.X.3    Yao, X.J.4    Liu, M.C.5    Hu, Z.D.6    Fan, B.T.7
  • 63
    • 4344667602 scopus 로고    scopus 로고
    • Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods
    • A. Yan, J. Gasteiger, M. Krug, and S. Anzali Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods J. Comput. Aided Mol. Des. 18 2004 75 87
    • (2004) J. Comput. Aided Mol. Des. , vol.18 , pp. 75-87
    • Yan, A.1    Gasteiger, J.2    Krug, M.3    Anzali, S.4
  • 64
    • 0035914582 scopus 로고    scopus 로고
    • Feature selection by genetic algorithms for mass spectral classifiers
    • H. Yoshida, R. Leardi, K. Funatsu, and K. Varmuza Feature selection by genetic algorithms for mass spectral classifiers Anal. Chim. Acta 446 2001 483 492
    • (2001) Anal. Chim. Acta , vol.446 , pp. 483-492
    • Yoshida, H.1    Leardi, R.2    Funatsu, K.3    Varmuza, K.4
  • 67
    • 0030737774 scopus 로고    scopus 로고
    • Kohonen and counterpropagation artificial neural networks in analytical chemistry
    • J. Zupan, M. Novic, and I. Ruisánchez Kohonen and counterpropagation artificial neural networks in analytical chemistry Chemometr. Intell. Lab. 38 1997 1 23
    • (1997) Chemometr. Intell. Lab. , vol.38 , pp. 1-23
    • Zupan, J.1    Novic, M.2    Ruisánchez, I.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.