메뉴 건너뛰기




Volumn 38, Issue 1, 2010, Pages 199-212

Gaussian process: An alternative approach for QSAM modeling of peptides

Author keywords

Amino acid descriptor; Gaussian process; Peptide; Quantitative sequence activity model; Statistical modeling method

Indexed keywords

DIPEPTIDE DERIVATIVE; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; PENTAPEPTIDE; PEPTIDE DERIVATIVE;

EID: 76449103795     PISSN: 09394451     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00726-008-0228-1     Document Type: Article
Times cited : (73)

References (69)
  • 1
    • 17444377548 scopus 로고    scopus 로고
    • Stochastic-based descriptors studying biopolymers biological properties: Extended MARCH-INSIDE methodology describing antibacterial activity of lactoferricin derivatives
    • DOI 10.1002/bip.20202
    • RR Armas H Gonzalez-Diaz R Molina E Uriarte 2005 Stochastic-based descriptors studying biopolymers biological properties: extended MARCH-INSIDE methodology describing antibacterial activity of lactoferricin derivatives Biopolymers 77 247 256 10.1002/bip.20202 10.1002/bip.20202 15682438 (Pubitemid 40546897)
    • (2005) Biopolymers , vol.77 , Issue.5 , pp. 247-256
    • Ramos De Armas, R.1    Gonzalez Diaz, H.2    Molina, R.3    Uriarte, E.4
  • 2
    • 34548046773 scopus 로고    scopus 로고
    • Application of Gaussian processes for black-box modelling of biosystems
    • DOI 10.1016/j.isatra.2007.04.001, PII S0019057807000730
    • K Ažman J Kocijan 2007 Application of Gaussian processes for black-box modeling of biosystems ISA Trans 46 443 457 10.1016/j.isatra.2007.04. 001 10.1016/j.isatra.2007.04.001 17544425 (Pubitemid 47284076)
    • (2007) ISA Transactions , vol.46 , Issue.4 , pp. 443-457
    • Azman, K.1    Kocijan, J.2
  • 3
    • 0035353660 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship studies using Gaussian processes
    • 10.1021/ci000459c
    • FR Burden 2001 Quantitative structure-activity relationship studies using Gaussian processes J Chem Inf Comput Sci 41 830 835 10.1021/ci000459c
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 830-835
    • Burden, F.R.1
  • 4
    • 34247508683 scopus 로고    scopus 로고
    • Gaussian process regression for multivariate spectroscopic calibration
    • DOI 10.1016/j.chemolab.2006.09.004, PII S0169743906001900, Selected papers presented at the Conferentia Chemometrica 2005 Hajduszoboszlo
    • T Chen J Morris E Martin 2007 Gaussian process regression for multivariate spectroscopic calibration Chemom Intell Lab Syst 87 59 71 10.1016/j.chemolab.2006.09.004 10.1016/j.chemolab.2006.09.004 (Pubitemid 46654413)
    • (2007) Chemometrics and Intelligent Laboratory Systems , vol.87 , Issue.1 , pp. 85-97
    • Chen, T.1    Morris, J.2    Martin, E.3
  • 5
    • 0032012086 scopus 로고    scopus 로고
    • Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches
    • 10.1021/ci9700945 1:CAS:528:DyaK1cXhvVWiu7w%3D 9538521
    • SJ Cho W Zheng A Tropsha 1998 Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches J Chem Inf Comput Sci 38 259 268 10.1021/ci9700945 1:CAS:528:DyaK1cXhvVWiu7w%3D 9538521
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 259-268
    • Cho, S.J.1    Zheng, W.2    Tropsha, A.3
  • 6
    • 0027232379 scopus 로고
    • Amino acids characterization by GRID and multivariate data analysis
    • 10.1002/qsar.19930120102 10.1002/qsar.19930120102 1:CAS:528: DyaK3sXmsFSntrs%3D
    • M Cocchi E Johansson 1993 Amino acids characterization by GRID and multivariate data analysis Quant Struct Act Relat 12 1 8 10.1002/qsar. 19930120102 10.1002/qsar.19930120102 1:CAS:528:DyaK3sXmsFSntrs%3D
    • (1993) Quant Struct Act Relat , vol.12 , pp. 1-8
    • Cocchi, M.1    Johansson, E.2
  • 7
    • 0029031962 scopus 로고
    • Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues
    • 10.1021/jm00014a022 10.1021/jm00014a022 1:CAS:528:DyaK2MXms1Kqu7w%3D 7629809
    • ER Collantes WJ Dunn 1995 Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues J Med Chem 38 2705 2713 10.1021/jm00014a022 10.1021/jm00014a022 1:CAS:528: DyaK2MXms1Kqu7w%3D 7629809
    • (1995) J Med Chem , vol.38 , pp. 2705-2713
    • Collantes, E.R.1    Dunn, W.J.2
  • 8
    • 34249753618 scopus 로고
    • Support vector networks
    • C Cortes V Vapnik 1995 Support vector networks Mach Learn 20 273 293
    • (1995) Mach Learn , vol.20 , pp. 273-293
    • Cortes, C.1    Vapnik, V.2
  • 10
    • 49149091399 scopus 로고    scopus 로고
    • HP-Lattice QSAR for dynein proteins: Experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence
    • 10.1016/j.bmc.2008.07.023 10.1016/j.bmc.2008.07.023
    • MA Dea-Ayuela Y Perez-Castillo A Meneses-Marcel FM Ubeira F Bolas-Fernandez KC Chou H Gonzalez-Diaz 2008 HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence Bioorg Med Chem 16 7770 7776 10.1016/j.bmc.2008.07.023 10.1016/j.bmc.2008.07.023
    • (2008) Bioorg Med Chem , vol.16 , pp. 7770-7776
    • Dea-Ayuela, M.A.1    Perez-Castillo, Y.2    Meneses-Marcel, A.3    Ubeira, F.M.4    Bolas-Fernandez, F.5    Chou, K.C.6    Gonzalez-Diaz, H.7
  • 11
    • 22144474037 scopus 로고    scopus 로고
    • Towards the chemometric dissection of peptide - HLA-A 0201 binding affinity: Comparison of local and global QSAR models
    • DOI 10.1007/s10822-005-3993-x
    • IA Doytchinova V Walshe P Borrow DR Flower 2005 Towards the chemometric dissection of peptide-HLA-A 0201 binding affinity: comparison of local and global QSAR models J Comput Aided Mol Des 19 203 212 10.1007/s10822-005-3993-x 10.1007/s10822-005-3993-x (Pubitemid 40974007)
    • (2005) Journal of Computer-Aided Molecular Design , vol.19 , Issue.3 , pp. 203-212
    • Doytchinova, I.A.1    Walshe, V.2    Borrow, P.3    Flower, D.R.4
  • 12
    • 0035754780 scopus 로고    scopus 로고
    • Gaussian process: An efficient technique to solve quantitative structure-property relationship problems
    • 10.1080/10629360108035385 10.1080/10629360108035385
    • D Enot R Gautier J Le Marouille 2001 Gaussian process: an efficient technique to solve quantitative structure-property relationship problems SAR QSAR Environ Res 12 461 469 10.1080/10629360108035385 10.1080/10629360108035385
    • (2001) SAR QSAR Environ Res , vol.12 , pp. 461-469
    • Enot, D.1    Gautier, R.2    Le Marouille, J.3
  • 13
    • 0037380787 scopus 로고    scopus 로고
    • Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR
    • 10.1016/S0006-3495(03)75032-2
    • EK Freyhult K Andersson MG Gustafsson 2003 Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR Biophys J 84 2264 2272 10.1016/S0006-3495(03)75032-2
    • (2003) Biophys J , vol.84 , pp. 2264-2272
    • Freyhult, E.K.1    Andersson, K.2    Gustafsson, M.G.3
  • 14
    • 33750286241 scopus 로고    scopus 로고
    • QSAR - How good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets
    • DOI 10.1021/ci050413p
    • P Gedeck B Rohde C Bartels 2006 QSAR-how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets J Chem Inf Model 46 1924 1936 10.1021/ci050413p 10.1021/ci050413p (Pubitemid 44625964)
    • (2006) Journal of Chemical Information and Modeling , vol.46 , Issue.5 , pp. 1924-1936
    • Gedeck, P.1    Rohde, B.2    Bartels, C.3
  • 15
    • 11144325691 scopus 로고
    • Partial least squares regression: A tutorial
    • 10.1016/0003-2670(86)80028-9 10.1016/0003-2670(86)80028-9 1:CAS:528:DyaL28XmtVahs7c%3D
    • P Geladi B Kowalski 1986 Partial least squares regression: a tutorial Anal Chim Acta 185 1 17 10.1016/0003-2670(86)80028-9 10.1016/0003-2670(86)80028- 9 1:CAS:528:DyaL28XmtVahs7c%3D
    • (1986) Anal Chim Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.2
  • 16
    • 0037119487 scopus 로고    scopus 로고
    • Kinetic and affinity predictions of a protein-protein interaction using multivariate experimental design
    • 10.1074/jbc.M202359200 10.1074/jbc.M202359200 12048184
    • ED Genst D Areskoug K Decanniere S Muyldermans K Andersson 2002 Kinetic and affinity predictions of a protein-protein interaction using multivariate experimental design J Biol Chem 277 29897 29907 10.1074/jbc.M202359200 10.1074/jbc.M202359200 12048184
    • (2002) J Biol Chem , vol.277 , pp. 29897-29907
    • Genst, E.D.1    Areskoug, D.2    Decanniere, K.3    Muyldermans, S.4    Andersson, K.5
  • 18
    • 34447254270 scopus 로고    scopus 로고
    • Medicinal chemistry and bioinformatics - Current trends in drugs discovery with networks topological indices
    • DOI 10.2174/156802607780906771
    • H Gonzalez-Diaz S Vilar L Santana E Uriarte 2007 Medicinal chemistry and bioinformatics-current trends in drugs discovery with networks topological indices Curr Top Med Chem 7 1015 1029 10.2174/156802607780906771 10.2174/156802607780906771 (Pubitemid 47040529)
    • (2007) Current Topics in Medicinal Chemistry , vol.7 , Issue.10 , pp. 1015-1029
    • Gonzalez-Diaz, H.1    Vilar, S.2    Santana, L.3    Uriarte, E.4
  • 19
    • 40549136471 scopus 로고    scopus 로고
    • Proteomics, networks and connectivity indices
    • DOI 10.1002/pmic.200700638
    • H Gonzalez-Diaz Y Gonzalez-Diaz L Santana FM Ubeira E Uriarte 2008 Proteomics, networks and connectivity indices Proteomics 8 750 778 10.1002/pmic.200700638 10.1002/pmic.200700638 (Pubitemid 351362934)
    • (2008) Proteomics , vol.8 , Issue.4 , pp. 750-778
    • Gonzalez-Diaz, H.1    Gonzalez-Diaz, Y.2    Santana, L.3    Ubeira, F.M.4    Uriarte, E.5
  • 20
    • 28544451206 scopus 로고    scopus 로고
    • Analysis of peptide-protein binding using amino acid descriptors: Prediction and experimental verification for human histocompatibility complex HLA-A 0201
    • DOI 10.1021/jm0505258
    • P Guan IA Doytchinova VA Walshe P Borrow DR Flower 2005 Analysis of peptide-protein binding using amino acid descriptors: prediction and experimental verification for human histocompatibility complex HLA-A 0201 J Med Chem 48 7418 7425 10.1021/jm0505258 10.1021/jm0505258 (Pubitemid 41743655)
    • (2005) Journal of Medicinal Chemistry , vol.48 , Issue.23 , pp. 7418-7425
    • Guan, P.1    Doytchinova, I.A.2    Walshe, V.A.3    Borrow, P.4    Flower, D.R.5
  • 23
    • 0022636036 scopus 로고
    • The prediction of bradykinin potentiating potency of pentapeptides. An example of a peptide quantitative structure-activity relationship
    • 10.3891/acta.chem.scand.40b-0135 10.3891/acta.chem.scand.40b-0135 1:STN:280:DyaL283htV2jtA%3D%3D 3705868
    • S Hellberg M Sjöström S Wold 1986 The prediction of bradykinin potentiating potency of pentapeptides. An example of a peptide quantitative structure-activity relationship Acta Chem Scand B 40 135 140 10.3891/acta.chem.scand.40b-0135 10.3891/acta.chem.scand.40b-0135 1:STN:280:DyaL283htV2jtA%3D%3D 3705868
    • (1986) Acta Chem Scand B , vol.40 , pp. 135-140
    • Hellberg, S.1    Sjöström, M.2    Wold, S.3
  • 24
    • 0023192524 scopus 로고
    • Peptide quantitative structure-activity relationships, a multivariate approach
    • 10.1021/jm00390a003 10.1021/jm00390a003 1:CAS:528:DyaL2sXktFOhsLY%3D 3599020
    • S Hellberg M Sjöström B Skagerberg S Wold 1987 Peptide quantitative structure-activity relationships, a multivariate approach J Med Chem 30 1126 1135 10.1021/jm00390a003 10.1021/jm00390a003 1:CAS:528: DyaL2sXktFOhsLY%3D 3599020
    • (1987) J Med Chem , vol.30 , pp. 1126-1135
    • Hellberg, S.1    Sjöström, M.2    Skagerberg, B.3    Wold, S.4
  • 26
    • 0033628605 scopus 로고    scopus 로고
    • Use of artificial neural networks in a QSAR study of anti-HIV activity for a large group of HEPT derivatives
    • 10.1021/ci990314+
    • MJ Heravi F Parastar 2000 Use of artificial neural networks in a QSAR study of anti-HIV activity for a large group of HEPT derivatives J Chem Inf Comput Sci 40 147 154 10.1021/ci990314+
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 147-154
    • Heravi, M.J.1    Parastar, F.2
  • 27
    • 14044258661 scopus 로고    scopus 로고
    • Modelling of anti-HSV activity of lactoferricin analogues using amino acid descriptors
    • DOI 10.1002/psc.604
    • H Jenssen TJ Gutteberg T Lejon 2005 Modeling of anti-HSV activity of lactoferricin analogues using amino acid descriptors J Pept Sci 11 97 103 10.1002/psc.604 10.1002/psc.604 (Pubitemid 40277955)
    • (2005) Journal of Peptide Science , vol.11 , Issue.2 , pp. 97-103
    • Jenssen, H.1    Gutteberg, T.J.2    Lejon, T.3
  • 28
    • 33746532309 scopus 로고    scopus 로고
    • Peptide antimicrobial agents
    • DOI 10.1128/CMR.00056-05
    • H Jenssen P Hamill REW Hancock 2006 Peptide antimicrobial agents Clin Microbiol Rev 19 491 511 10.1128/CMR.00056-05 10.1128/CMR.00056-05 (Pubitemid 44137212)
    • (2006) Clinical Microbiology Reviews , vol.19 , Issue.3 , pp. 491-511
    • Jenssen, H.1    Hamill, P.2    Hancock, R.E.W.3
  • 29
    • 0027298171 scopus 로고
    • Quantitative sequence-activity models (QSAM) tools for sequence design
    • 10.1093/nar/21.3.733 10.1093/nar/21.3.733 1:CAS:528:DyaK3sXhvVCms7s%3D 8441682
    • J Jonsson T Norberg L Carlsson C Gustafsson S Wold 1993 Quantitative sequence-activity models (QSAM) tools for sequence design Nucleic Acids Res 21 733 739 10.1093/nar/21.3.733 10.1093/nar/21.3.733 1:CAS:528:DyaK3sXhvVCms7s%3D 8441682
    • (1993) Nucleic Acids Res , vol.21 , pp. 733-739
    • Jonsson, J.1    Norberg, T.2    Carlsson, L.3    Gustafsson, C.4    Wold, S.5
  • 30
    • 0021931978 scopus 로고
    • Statistical analysis of the physical properties of the 20 naturally occurring amino acids
    • DOI 10.1007/BF01025492
    • A Kidera Y Konishi M Oka 1985 Statistical analysis of the physical properties of the 20 naturally occurring amino acids J Protein Chem 4 23 55 10.1007/BF01025492 10.1007/BF01025492 1:CAS:528:DyaL2MXlvFWltb0%3D (Pubitemid 15245426)
    • (1985) Journal of Protein Chemistry , vol.4 , Issue.1 , pp. 23-55
    • Kidera, A.1    Konishi, Y.2    Oka, M.3
  • 31
    • 16344393144 scopus 로고    scopus 로고
    • Extracting relations between promoter sequences and their strengths from microarray data
    • DOI 10.1093/bioinformatics/bti094
    • H Kiryu T Oshima K Asai 2005 Extracting relations between promoter sequences and their strengths from microarray data Bioinformatics 21 1062 1068 10.1093/bioinformatics/bti094 10.1093/bioinformatics/bti094 (Pubitemid 40467929)
    • (2005) Bioinformatics , vol.21 , Issue.7 , pp. 1062-1068
    • Kiryu, H.1    Oshima, T.2    Asai, K.3
  • 32
    • 33646020693 scopus 로고    scopus 로고
    • Investigation of protein retention and selectivity in HIC systems using quantitative structure retention relationship models
    • 10.1002/bit.20771 10.1002/bit.20771
    • A Ladiwala F Xia Q Luo CM Breneman SM Cramer 2006 Investigation of protein retention and selectivity in HIC systems using quantitative structure retention relationship models Biotechnol Bioeng 93 836 850 10.1002/bit.20771 10.1002/bit.20771
    • (2006) Biotechnol Bioeng , vol.93 , pp. 836-850
    • Ladiwala, A.1    Xia, F.2    Luo, Q.3    Breneman, C.M.4    Cramer, S.M.5
  • 33
    • 4544285154 scopus 로고    scopus 로고
    • Toward the quantitative prediction of T-cell epitopes: QSAR studies on peptides having affinity with the class I MHC Molecular HLA-A 0201
    • DOI 10.1089/cmb.2004.11.683
    • Z Lin Y Wu B Zhu B Ni L Wang 2004 Toward the quantitative prediction of T-cell epitopes: QSAR studies on peptides having affinity with the class I MHC molecular HLA-A 0201 J Comput Biol 11 683 694 10.1089/cmb.2004.11.683 10.1089/cmb.2004.11.683 (Pubitemid 39238380)
    • (2004) Journal of Computational Biology , vol.11 , Issue.4 , pp. 683-694
    • Zhihua, L.1    Wu, Y.2    Bo, Z.3    Ni, B.4    Li, W.5
  • 34
    • 33746352651 scopus 로고    scopus 로고
    • Quantitative prediction of mouse class I MHC peptide binding affinity using support vector machine regression (SVR) models
    • DOI 10.1186/1471-2105-7-182
    • W Liu X Meng Q Xu DR Flower T Li 2006 Quantitative prediction of mouse class I MHC peptide binding affinity using support vector machine regression (SVR) models BMC Bioinformatics 7 182 10.1186/1471-2105-7-182 10.1186/1471-2105-7-182 16579851 (Pubitemid 44110265)
    • (2006) BMC Bioinformatics , vol.7 , pp. 182
    • Liu, W.1    Meng, X.2    Xu, Q.3    Flower, D.R.4    Li, T.5
  • 35
    • 0003319647 scopus 로고    scopus 로고
    • Introduction to Gaussian processes
    • C.M. Bishop (eds). Springer Heidelberg
    • MacKay DJC (1998) Introduction to Gaussian processes. In: Bishop CM (ed) Neural networks and machine learning. Springer, Heidelberg
    • (1998) Neural Networks and Machine Learning
    • MacKay, D.J.C.1
  • 36
    • 0004220749 scopus 로고    scopus 로고
    • Monte Carlo implementation of Gaussian process models for Bayesian regression and classification
    • Department of Statistics, University of Toronto
    • Neal RM (1997) Monte Carlo implementation of Gaussian process models for Bayesian regression and classification. Technical report, Department of Statistics, University of Toronto
    • (1997) Technical Report
    • Neal, R.M.1
  • 37
    • 0002978835 scopus 로고
    • Curve fitting and optimal design for prediction
    • A O'Hagan 1978 Curve fitting and optimal design for prediction J R Stat Soc B 40 1 42
    • (1978) J R Stat Soc B , vol.40 , pp. 1-42
    • O'Hagan, A.1
  • 39
    • 0032196592 scopus 로고    scopus 로고
    • Patenting computer-designed peptides
    • 10.1023/A:1008095802767 10.1023/A:1008095802767 1:CAS:528: DyaK1MXjslWqtw%3D%3D 9879502
    • S Patel IP Stott M Bhakoo P Elliott 1998 Patenting computer-designed peptides J Comput Aided Mol Des 12 543 556 10.1023/A:1008095802767 10.1023/A:1008095802767 1:CAS:528:DyaK1MXjslWqtw%3D%3D 9879502
    • (1998) J Comput Aided Mol des , vol.12 , pp. 543-556
    • Patel, S.1    Stott, I.P.2    Bhakoo, M.3    Elliott, P.4
  • 40
    • 0001931644 scopus 로고
    • The conjugate gradient method in extreme problems
    • 10.1016/0041-5553(69)90035-4 10.1016/0041-5553(69)90035-4
    • BT Polyak 1969 The conjugate gradient method in extreme problems USSR Comput Math Math Phys 9 94 112 10.1016/0041-5553(69)90035-4 10.1016/0041- 5553(69)90035-4
    • (1969) USSR Comput Math Math Phys , vol.9 , pp. 94-112
    • Polyak, B.T.1
  • 43
    • 0022471098 scopus 로고
    • Learning representations by back propagating errors
    • 10.1038/323533a0 10.1038/323533a0
    • DE Rumelhart GE Hinton RJ Williams 1986 Learning representations by back propagating errors Nature 323 533 536 10.1038/323533a0 10.1038/323533a0
    • (1986) Nature , vol.323 , pp. 533-536
    • Rumelhart, D.E.1    Hinton, G.E.2    Williams, R.J.3
  • 44
    • 0032474777 scopus 로고    scopus 로고
    • New chemical descriptors relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids
    • DOI 10.1021/jm9700575
    • M Sandberg L Eriksson J Jonsson M Sjöström S Wold 1998 New chemical descriptors for the design of biologically active peptides. A multivariate characterization of 87 amino acids J Med Chem 41 2481 2491 10.1021/jm9700575 10.1021/jm9700575 1:CAS:528:DyaK1cXktlShuro%3D 9651153 (Pubitemid 28321898)
    • (1998) Journal of Medicinal Chemistry , vol.41 , Issue.14 , pp. 2481-2491
    • Sandberg, M.1    Eriksson, L.2    Jonsson, J.3    Sjostrom, M.4    Wold, S.5
  • 45
    • 0032594954 scopus 로고    scopus 로고
    • Input space versus feature space in kernel-based methods
    • 10.1109/72.788641 10.1109/72.788641
    • B Schlkopf S Mika C Burges 1999 Input space versus feature space in kernel-based methods IEEE Trans Neural Netw 10 1000 1017 10.1109/72.788641 10.1109/72.788641
    • (1999) IEEE Trans Neural Netw , vol.10 , pp. 1000-1017
    • Schlkopf, B.1    Mika, S.2    Burges, C.3
  • 47
    • 44449148610 scopus 로고    scopus 로고
    • Predicting lipophilicity of drug-discovery molecules using Gaussian process models
    • 10.1002/cmdc.200700041 1:CAS:528:DC%2BD2sXhtVyksb3I 17576646
    • TS Schroeter A Schwaighofer S Mika AT Laak D Suelzle U Ganzer N Heinrich K-R Müller 2007 Predicting lipophilicity of drug-discovery molecules using Gaussian process models Chem Med Chem 2 1265 1267 10.1002/cmdc.200700041 1:CAS:528:DC%2BD2sXhtVyksb3I 17576646
    • (2007) Chem Med Chem , vol.2 , pp. 1265-1267
    • Schroeter, T.S.1    Schwaighofer, A.2    Mika, S.3    Laak, A.T.4    Suelzle, D.5    Ganzer, U.6    Heinrich, N.7    Müller, K.-R.8
  • 49
    • 35148901361 scopus 로고    scopus 로고
    • Nested sampling for general Bayesiam computations
    • 10.1214/06-BA127 10.1214/06-BA127
    • J Skilling 2006 Nested sampling for general Bayesiam computations Bayesian Anal 1 833 860 10.1214/06-BA127 10.1214/06-BA127
    • (2006) Bayesian Anal , vol.1 , pp. 833-860
    • Skilling, J.1
  • 50
    • 0013965569 scopus 로고
    • Relations between chemical structure and biological activity in peptides
    • 10.1016/0022-5193(66)90112-3 10.1016/0022-5193(66)90112-3 1:CAS:528:DyaF2sXjsFSqug%3D%3D 4291386
    • PH Sneath 1966 Relations between chemical structure and biological activity in peptides J Theor Biol 12 157 195 10.1016/0022-5193(66)90112-3 10.1016/0022-5193(66)90112-3 1:CAS:528:DyaF2sXjsFSqug%3D%3D 4291386
    • (1966) J Theor Biol , vol.12 , pp. 157-195
    • Sneath, P.H.1
  • 51
    • 33846822139 scopus 로고    scopus 로고
    • T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides
    • DOI 10.1016/j.molstruc.2006.07.004, PII S0022286006006314
    • F Tian P Zhou Z Li 2007 T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides J Mol Struct 830 106 115 10.1016/j.molstruc.2006.07.004 10.1016/j.molstruc.2006.07.004 1:CAS:528:DC%2BD2sXhsF2gtLw%3D (Pubitemid 46216323)
    • (2007) Journal of Molecular Structure , vol.830 , Issue.1-3 , pp. 106-115
    • Tian, F.1    Zhou, P.2    Li, Z.3
  • 52
    • 34548271443 scopus 로고    scopus 로고
    • Three-dimensional holograph vector of atomic interaction field (3D-HoVAIF): A novel rotation-translation invariant 3D structure descriptor and its applications to peptides
    • DOI 10.1002/psc.892
    • F Tian P Zhou F Lv R Song Z Li 2007 Three-dimensional holograph vector of atomic interaction field (3D-HoVAIF): a novel rotation-translation invariant 3D structure descriptor and its applications to peptides J Pept Sci 13 549 566 10.1002/psc.892 10.1002/psc.892 1:CAS:528:DC%2BD2sXhtVGjtLnI 17654623 (Pubitemid 47322355)
    • (2007) Journal of Peptide Science , vol.13 , Issue.8 , pp. 549-566
    • Tian, F.1    Zhou, P.2    Lv., F.3    Song, R.4    Li, Z.5
  • 53
    • 67349182211 scopus 로고    scopus 로고
    • In silico quantitative prediction of peptides binding affinity to human MHC molecule: An intuitive quantitative structure-activity relationship approach
    • (in press). doi:1007/s00726-008-0116-8
    • Tian F, Li Y, Lv F, Yang Q, Zhou P (2008) In silico quantitative prediction of peptides binding affinity to human MHC molecule: an intuitive quantitative structure-activity relationship approach. Amino Acids (in press). doi: 10.1007/s00726-008-0116-8
    • (2008) Amino Acids
    • Tian, F.1    Li, Y.2    Lv, F.3    Yang, Q.4    Zhou, P.5
  • 54
    • 5444224314 scopus 로고    scopus 로고
    • Nonlinear prediction of quantitative structure-activity relationships
    • 10.1021/ci034255i 1:CAS:528:DC%2BD2cXmtVSntb8%3D 15446822
    • P Tino IT Nabney BS Williams J Losel Y Sun 2004 Nonlinear prediction of quantitative structure-activity relationships J Chem Inf Comput Sci 44 1647 1653 10.1021/ci034255i 1:CAS:528:DC%2BD2cXmtVSntb8%3D 15446822
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 1647-1653
    • Tino, P.1    Nabney, I.T.2    Williams, B.S.3    Losel, J.4    Sun, Y.5
  • 55
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • 10.1002/qsar.200390007 10.1002/qsar.200390007 1:CAS:528: DC%2BD3sXkslOqsrw%3D
    • A Tropsha P Gramatica VK Gombar 2003 The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models QSAR Comb Sci 22 69 77 10.1002/qsar.200390007 10.1002/qsar.200390007 1:CAS:528:DC%2BD3sXkslOqsrw%3D
    • (2003) QSAR Comb Sci , vol.22 , pp. 69-77
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 56
    • 34249687092 scopus 로고    scopus 로고
    • POPI: Predicting immunogenicity of MHC class I binding peptides by mining informative physicochemical properties
    • DOI 10.1093/bioinformatics/btm061
    • C-W Tung S-Y Ho 2007 POPI: predicting immunogenicity of MHC class I binding peptides by mining informative physicochemical properties Bioinformatics 23 942 949 10.1093/bioinformatics/btm061 10.1093/bioinformatics/btm061 1:CAS:528:DC%2BD2sXmtVKqtL4%3D 17384427 (Pubitemid 47050580)
    • (2007) Bioinformatics , vol.23 , Issue.8 , pp. 942-949
    • Tung, C.-W.1    Ho, S.-Y.2
  • 57
    • 0037111212 scopus 로고    scopus 로고
    • Empirical evaluation of a dynamic experiment design method for prediction of MHC class I-binding peptides
    • 1:CAS:528:DC%2BD38Xosl2jtrs%3D 12421954
    • K Udaka H Mamitsuka Y Nakaseko N Abe 2002 Empirical evaluation of a dynamic experiment design method for prediction of MHC class I-binding peptides J Immunol 169 5744 5753 1:CAS:528:DC%2BD38Xosl2jtrs%3D 12421954
    • (2002) J Immunol , vol.169 , pp. 5744-5753
    • Udaka, K.1    Mamitsuka, H.2    Nakaseko, Y.3    Abe, N.4
  • 58
    • 0018240719 scopus 로고
    • Structure-activity relationships of bradykinin potentiating peptides
    • DOI 10.1016/0014-2999(78)90006-7
    • JGR Ufkes RJ Visser G Heuver C van der Meer 1978 Structure-activity relationships of bradykinin potentiating peptides Eur J Pharmacol 50 119 122 10.1016/0014-2999(78)90006-7 10.1016/0014-2999(78)90006-7 1:CAS:528: DyaE1MXnsFE%3D 679977 (Pubitemid 9197590)
    • (1978) European Journal of Pharmacology , vol.50 , Issue.2 , pp. 119-122
    • Ufkes, J.G.R.1    Visser, B.J.2    Heuver, G.3    Van Der Meer, C.4
  • 59
    • 0020068060 scopus 로고
    • Further studies on the structure-activity relationships of bradykinin potentiating peptides
    • 10.1016/0014-2999(82)90590-8 10.1016/0014-2999(82)90590-8 1:CAS:528:DyaL38XktVSqtLg%3D 7084307
    • JGR Ufkes RJ Visser G Heuver HJ Wynne C van der Meer 1982 Further studies on the structure-activity relationships of bradykinin potentiating peptides Eur J Pharmacol 79 155 158 10.1016/0014-2999(82)90590-8 10.1016/0014-2999(82)90590- 8 1:CAS:528:DyaL38XktVSqtLg%3D 7084307
    • (1982) Eur J Pharmacol , vol.79 , pp. 155-158
    • Ufkes, J.G.R.1    Visser, R.J.2    Heuver, G.3    Wynne, H.J.4    Van Der Meer, C.5
  • 60
    • 0036220024 scopus 로고    scopus 로고
    • Synthetic antibiotic peptides database
    • DOI 10.2174/0929866023408986
    • D Wade J Englund 2002 Synthetic antibiotic peptides database Protein Pept Lett 9 53 57 10.2174/0929866023408986 10.2174/0929866023408986 1:CAS:528:DC%2BD38XhtFWlsbg%3D 12141924 (Pubitemid 34293917)
    • (2002) Protein and Peptide Letters , vol.9 , Issue.1 , pp. 53-57
    • Wade, D.1    Englund, J.2
  • 61
    • 0025164892 scopus 로고    scopus 로고
    • Applications of simulated annealing to peptides
    • 10.1002/bip.360290127 10.1002/bip.360290127
    • SR Wilson W Cui 2004 Applications of simulated annealing to peptides Biopolymers 29 225 235 10.1002/bip.360290127 10.1002/bip.360290127
    • (2004) Biopolymers , vol.29 , pp. 225-235
    • Wilson, S.R.1    Cui, W.2
  • 62
    • 0001681052 scopus 로고
    • The collinearity problem in linear regression-the partial least squares (PLS) approach to generalized inverses
    • 10.1137/0905052 10.1137/0905052
    • S Wold A Ruhe H Wold WJ Dunn III 1984 The collinearity problem in linear regression-the partial least squares (PLS) approach to generalized inverses Siam J Sci Stat Comput 5 735 743 10.1137/0905052 10.1137/0905052
    • (1984) Siam J Sci Stat Comput , vol.5 , pp. 735-743
    • Wold, S.1    Ruhe, A.2    Wold, H.3    Dunn Iii, W.J.4
  • 63
    • 0014492147 scopus 로고
    • Convergence conditions for ascent methods
    • 10.1137/1011036 10.1137/1011036
    • P Wolfe 1969 Convergence conditions for ascent methods SIAM Rev 11 226 235 10.1137/1011036 10.1137/1011036
    • (1969) SIAM Rev , vol.11 , pp. 226-235
    • Wolfe, P.1
  • 64
    • 33750333538 scopus 로고    scopus 로고
    • Structural requirements of angiotensin I-converting enzyme inhibitory peptides: Quantitative structure-activity relationship modeling of peptides containing 4-10 amino acid residues
    • DOI 10.1002/qsar.200630005
    • J Wu RE Aluko S Nakai 2006 Structural requirements of angiotensin I-converting enzyme inhibitory peptides: quantitative structure-activity relationship modeling of peptides containing 4-10 amino acid residues QSAR Comb Sci 25 873 880 10.1002/qsar.200630005 10.1002/qsar.200630005 1:CAS:528:DC%2BD28XhtFKksbfO (Pubitemid 44621664)
    • (2006) QSAR and Combinatorial Science , vol.25 , Issue.10 , pp. 873-880
    • Wu, J.1    Aluko, R.E.2    Nakai, S.3
  • 65
    • 0000610485 scopus 로고    scopus 로고
    • MS-WHIM scores for amino acids: A new 3D-description for peptide QSAR and QSPR studies
    • 10.1021/ci980211b 1:CAS:528:DyaK1MXitl2ju70%3D
    • A Zaliani E Gancia 1999 MS-WHIM scores for amino acids: a new 3D-description for peptide QSAR and QSPR studies J Chem Inf Comput Sci 39 525 533 10.1021/ci980211b 1:CAS:528:DyaK1MXitl2ju70%3D
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 525-533
    • Zaliani, A.1    Gancia, E.2
  • 66
    • 54249158521 scopus 로고    scopus 로고
    • QSAM-based computer-aided virtual vaccine library design
    • 1:CAS:528:DC%2BD28XhtFyms7rF
    • P Zhou Z Li F Tian M Zhang 2006 QSAM-based computer-aided virtual vaccine library design Acta Chim Sin 64 2065 2070 1:CAS:528:DC%2BD28XhtFyms7rF
    • (2006) Acta Chim Sin , vol.64 , pp. 2065-2070
    • Zhou, P.1    Li, Z.2    Tian, F.3    Zhang, M.4
  • 67
    • 33847105892 scopus 로고    scopus 로고
    • A structure-based, quantitative structure-activity relationship approach for predicting HLA-A 0201-restricted cytotoxic T lymphocyte epitopes
    • DOI 10.1111/j.1747-0285.2007.00472.x
    • P Zhou F Tian Z Li 2007 A structure-based, quantitative structure-activity relationship approach for predicting HLA-A 0201-restricted cytotoxic T lymphocyte epitopes Chem Biol Drug Des 69 56 67 10.1111/j.1747-0285. 2007.00472.x 10.1111/j.1747-0285.2007.00472.x 1:CAS:528:DC%2BD2sXjtlWktrc%3D 17313458 (Pubitemid 46277786)
    • (2007) Chemical Biology and Drug Design , vol.69 , Issue.1 , pp. 56-67
    • Zhou, P.1    Tian, F.2    Li, Z.3
  • 68
    • 59749084158 scopus 로고    scopus 로고
    • Quantitative sequence-activity model (QSAM): Applying QSAR strategy to model and predict bioactivity and function of peptides, proteins and nucleic acids
    • 10.2174/157340908786785994 10.2174/157340908786785994 1:CAS:528:DC%2BD1cXhsV2ls7zL
    • P Zhou F Tian Y Wu Z Li Z Shang 2008 Quantitative sequence-activity model (QSAM): applying QSAR strategy to model and predict bioactivity and function of peptides, proteins and nucleic acids Curr Comput Aided Drug Des 4 311 321 10.2174/157340908786785994 10.2174/157340908786785994 1:CAS:528: DC%2BD1cXhsV2ls7zL
    • (2008) Curr Comput Aided Drug des , vol.4 , pp. 311-321
    • Zhou, P.1    Tian, F.2    Wu, Y.3    Li, Z.4    Shang, Z.5
  • 69
    • 60849108682 scopus 로고    scopus 로고
    • Modeling and prediction of binding affinities between the human amphiphysin SH3 domain and its peptide ligands using genetic algorithm-Gaussian processes
    • 10.1002/bip.21091 10.1002/bip.21091 1:CAS:528:DC%2BD1cXhsV2qtL3I 18814309 Pept Sci
    • P Zhou F Tian X Chen Z Shang 2008 Modeling and prediction of binding affinities between the human amphiphysin SH3 domain and its peptide ligands using genetic algorithm-Gaussian processes Biopolymers 90 792 802 10.1002/bip.21091 10.1002/bip.21091 1:CAS:528:DC%2BD1cXhsV2qtL3I 18814309 Pept Sci
    • (2008) Biopolymers , vol.90 , pp. 792-802
    • Zhou, P.1    Tian, F.2    Chen, X.3    Shang, Z.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.