메뉴 건너뛰기




Volumn 74, Issue 2, 2009, Pages 142-147

In silico log p prediction for a large data set with support vector machines, radial basis neural networks and multiple linear regression

Author keywords

Log P prediction; Multiple linear regression; Radial basis function neural networks; Support vector machines

Indexed keywords

ARTICLE; COMPUTER MODEL; COST BENEFIT ANALYSIS; IN VITRO STUDY; IN VIVO STUDY; MULTIPLE LINEAR REGRESSION ANALYSIS; PHYSICOCHEMICAL MODEL; PRIORITY JOURNAL; SUPPORT VECTOR MACHINE;

EID: 67651249916     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2009.00840.x     Document Type: Article
Times cited : (26)

References (38)
  • 2
    • 0034890106 scopus 로고    scopus 로고
    • Optimization of metabolic stability as a goal of modern drug design
    • Thompson T.N. (2001) Optimization of metabolic stability as a goal of modern drug design. Med Res Rev 21 : 412 449.
    • (2001) Med Res Rev , vol.21 , pp. 412-449
    • Thompson, T.N.1
  • 3
    • 0042330313 scopus 로고    scopus 로고
    • ADME-Tox in drug discovery: Integration of experimental and computational technologies
    • Yu H.S., Adedoyin A. (2003) ADME-Tox in drug discovery: integration of experimental and computational technologies. Drug Discov Today 8 : 852 861.
    • (2003) Drug Discov Today , vol.8 , pp. 852-861
    • Yu, H.S.1    Adedoyin, A.2
  • 6
    • 0034902212 scopus 로고    scopus 로고
    • Application of in silico approaches to predicting drug-drug interactions
    • Ekins S., Wrighton S.A. (2001) Application of in silico approaches to predicting drug-drug interactions. J Pharmacol Toxicol Methods 5 : 65 69.
    • (2001) J Pharmacol Toxicol Methods , vol.5 , pp. 65-69
    • Ekins, S.1    Wrighton, S.A.2
  • 7
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the causes of poor solubility and poor permeability
    • Lipinski C.A. (2000) Drug-like properties and the causes of poor solubility and poor permeability. J Pharmacol Toxicol Methods 44 : 235 249.
    • (2000) J Pharmacol Toxicol Methods , vol.44 , pp. 235-249
    • Lipinski, C.A.1
  • 8
    • 0037498039 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 2. Prediction of partition coefficient by atom-additive approach based on atom-weighted solvent accessible surface areas
    • Hou T.J., Xu X.J. (2003) ADME evaluation in drug discovery. 2. Prediction of partition coefficient by atom-additive approach based on atom-weighted solvent accessible surface areas. J Chem Inf Comput Sci 43 : 1058 1067.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 1058-1067
    • Hou, T.J.1    Xu, X.J.2
  • 9
    • 23844523278 scopus 로고    scopus 로고
    • Modeling the octanol-water partition coefficients by an optimized molecular connectivity index
    • Syoskic M., Plavsic D. (2005) Modeling the octanol-water partition coefficients by an optimized molecular connectivity index. J Chem Inf Model 45 : 930 938.
    • (2005) J Chem Inf Model , vol.45 , pp. 930-938
    • Syoskic, M.1    Plavsic, D.2
  • 10
    • 33746910590 scopus 로고    scopus 로고
    • A structural analogue approach to the prediction of the octanol-water partition coefficient
    • Sedykh A.Y., Klopman G. (2006) A structural analogue approach to the prediction of the octanol-water partition coefficient. J Chem Inf Model 46 : 1598 1603.
    • (2006) J Chem Inf Model , vol.46 , pp. 1598-1603
    • Sedykh, A.Y.1    Klopman, G.2
  • 11
    • 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
    • Hughes L.D., Palmer D.S., Nigsch F., Mitchell J.B.O. (2008) 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 : 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
  • 12
    • 33749625953 scopus 로고    scopus 로고
    • SVM approach for predicting Log P
    • Liao Q., Yao J., Yuan S. (2006) SVM approach for predicting Log P. Mol Divers 10 : 301 309.
    • (2006) Mol Divers , vol.10 , pp. 301-309
    • Liao, Q.1    Yao, J.2    Yuan, S.3
  • 14
    • 0034740222 scopus 로고    scopus 로고
    • Drug design by machine learning: Support vector machines for pharmaceutical data analysis
    • Burbidge R., Trotter M., Buxton B., Holden S. (2001) Drug design by machine learning: support vector machines for pharmaceutical data analysis. Comput Chem 26 : 5 14.
    • (2001) Comput Chem , vol.26 , pp. 5-14
    • Burbidge, R.1    Trotter, M.2    Buxton, B.3    Holden, S.4
  • 15
    • 0035150169 scopus 로고    scopus 로고
    • Use of support vector machine in pattern classification: Application to QSAR studies
    • Czerminski R., Yasri A., Hartsourgh D. (2001) Use of support vector machine in pattern classification: application to QSAR studies. Quant Struct Activ Relat 20 : 227 240.
    • (2001) Quant Struct Activ Relat , vol.20 , pp. 227-240
    • Czerminski, R.1    Yasri, A.2    Hartsourgh, D.3
  • 16
    • 0043201408 scopus 로고    scopus 로고
    • QSAR study of ethyl 2-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-4- (trifluoromethyl) pyrimidine-5-carboxylate: An inhibitor of AP-1 and NF-KB mediated gene expression based on support vector machines
    • Liu H.X., Zhang R.S., Yao X.J., Liu M.C., Hu Z.D., Fan B.T. (2003) QSAR study of ethyl 2-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: an inhibitor of AP-1 and NF-KB mediated gene expression based on support vector machines. J Chem Inf Comput Sci 43 : 1288 1296.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 1288-1296
    • Liu, H.X.1    Zhang, R.S.2    Yao, X.J.3    Liu, M.C.4    Hu, Z.D.5    Fan, B.T.6
  • 17
    • 42049110178 scopus 로고    scopus 로고
    • Computational study of the binding mode of epidermal growth factor receptor kinase inhibitors
    • Chen H.F. (2008) Computational study of the binding mode of epidermal growth factor receptor kinase inhibitors. Chem Biol Drug Des 71 : 434 446.
    • (2008) Chem Biol Drug des , vol.71 , pp. 434-446
    • Chen, H.F.1
  • 18
    • 38549170542 scopus 로고    scopus 로고
    • Quantitative predictions of gas chromatography retention indexes with support vector machines, radial basis neural networks and multiple linear regression
    • Chen H.F. (2008) Quantitative predictions of gas chromatography retention indexes with support vector machines, radial basis neural networks and multiple linear regression. Anal Chim Acta 609 : 24 36.
    • (2008) Anal Chim Acta , vol.609 , pp. 24-36
    • Chen, H.F.1
  • 19
    • 35148840657 scopus 로고    scopus 로고
    • Insight into the metabolism rate of quinone analogues from molecular dynamics simulation and 3D-QSMR methods
    • Chen H.F., Wu M.Y., Wang Z., Wei D.Q. (2007) Insight into the metabolism rate of quinone analogues from molecular dynamics simulation and 3D-QSMR methods. Chem Biol Drug Des 70 : 290 301.
    • (2007) Chem Biol Drug des , vol.70 , pp. 290-301
    • Chen, H.F.1    Wu, M.Y.2    Wang, Z.3    Wei, D.Q.4
  • 21
    • 0038121705 scopus 로고    scopus 로고
    • Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates
    • Shen M., Xiao Y.D., Golbraikh A., Gombar V.K., Tropsha A. (2003) Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates. J Med Chem 46 : 3013 3020.
    • (2003) J Med Chem , vol.46 , pp. 3013-3020
    • Shen, M.1    Xiao, Y.D.2    Golbraikh, A.3    Gombar, V.K.4    Tropsha, A.5
  • 22
    • 0035272210 scopus 로고    scopus 로고
    • Inversion of simulated positron annihilation lifetime spectrum using a neural network
    • Viterbo V.C., Braga J.P., Braga A.P., de Almeida M.B. (2001) Inversion of simulated positron annihilation lifetime spectrum using a neural network. J Chem Inf Comput Sci 41 : 309 313.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 309-313
    • Viterbo, V.C.1    Braga, J.P.2    Braga, A.P.3    De Almeida, M.B.4
  • 23
    • 0034676318 scopus 로고    scopus 로고
    • Classification of multidrug- resistance reversal agents using structure-based descriptors and linear discriminant analysis
    • Bakken G.A., Jurs P.C. (2000) Classification of multidrug- resistance reversal agents using structure-based descriptors and linear discriminant analysis. J Med Chem 43 : 4534 4541.
    • (2000) J Med Chem , vol.43 , pp. 4534-4541
    • Bakken, G.A.1    Jurs, P.C.2
  • 24
    • 0345117343 scopus 로고    scopus 로고
    • Comparison of linear and nonlinear classification algorithms for the prediction of drug and chemical metabolism by human UDP-glucuronosyltransferase isoforms
    • Sorich M.J., Miners J.O., McKinnon R.A., Winkler D.A., Burden F.R., Smith P.A. (2003) Comparison of linear and nonlinear classification algorithms for the prediction of drug and chemical metabolism by human UDP- glucuronosyltransferase isoforms. J Chem Inf Comput Sci 43 : 2019 2024.
    • (2003) J Chem Inf Comput Sci , vol.43 , pp. 2019-2024
    • Sorich, M.J.1    Miners, J.O.2    McKinnon, R.A.3    Winkler, D.A.4    Burden, F.R.5    Smith, P.A.6
  • 26
    • 0036169011 scopus 로고    scopus 로고
    • Prediction of 3D neighbours of molecular surface patches in proteins by artificial neural networks
    • Dietmann S., Frömmel C. (2002) Prediction of 3D neighbours of molecular surface patches in proteins by artificial neural networks. Bioinformatics 18 : 167 174.
    • (2002) Bioinformatics , vol.18 , pp. 167-174
    • Dietmann, S.1    Frömmel, C.2
  • 27
    • 0036589069 scopus 로고    scopus 로고
    • Quantitative prediction of liquid chromatography retention of N-benzylideneanilines based on quantum chemical parameters and radial basis function neural network
    • Xiang Y.H., Liu M.C., Zhang X.Y., Zhang R.S., Hu Z.D., Fan B.T., Doucet J.P., Panaye A. (2002) Quantitative prediction of liquid chromatography retention of N-benzylideneanilines based on quantum chemical parameters and radial basis function neural network. J Chem Inf Comput Sci 42 : 592 597.
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 592-597
    • Xiang, Y.H.1    Liu, M.C.2    Zhang, X.Y.3    Zhang, R.S.4    Hu, Z.D.5    Fan, B.T.6    Doucet, J.P.7    Panaye, A.8
  • 28
    • 0037435071 scopus 로고    scopus 로고
    • Glutathione-mediated metabolism of technetium-99m SNS/S mixed ligand complexes: A proposed mechanism of brain retention
    • McElroy N.R., Jurs P.C., Morisseau C., Hammock B.D. (2003) Glutathione-mediated metabolism of technetium-99m SNS/S mixed ligand complexes: a proposed mechanism of brain retention. J Med Chem 46 : 1066 1080.
    • (2003) J Med Chem , vol.46 , pp. 1066-1080
    • McElroy, N.R.1    Jurs, P.C.2    Morisseau, C.3    Hammock, B.D.4
  • 35
    • 0036505670 scopus 로고    scopus 로고
    • A comparison of methods for multi-class support vector machines
    • Hsu C.W., Lin C.J. (2002) A comparison of methods for multi-class support vector machines. IEEE Trans Neural Netw 13 : 415 425.
    • (2002) IEEE Trans Neural Netw , vol.13 , pp. 415-425
    • Hsu, C.W.1    Lin, C.J.2
  • 37
    • 10344253046 scopus 로고
    • Development and use of charged partial surface area descriptors in computer-assisted quantitative structure-property relationship studies
    • Stanton D.T., Jurs P.C. (1990) Development and use of charged partial surface area descriptors in computer-assisted quantitative structure-property relationship studies. Anal Chem 62 : 2323 2329.
    • (1990) Anal Chem , vol.62 , pp. 2323-2329
    • Stanton, D.T.1    Jurs, P.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.