메뉴 건너뛰기




Volumn 2, Issue 12, 2007, Pages 1567-1577

On some aspects of validation of predictive quantitative structure-activity relationship models

Author keywords

Applicability domain; Cross validation; External validation; Internal validation; QSAR; validation

Indexed keywords

ACCURACY; BIOLOGICAL ACTIVITY; CORRELATION COEFFICIENT; COST EFFECTIVENESS ANALYSIS; DATA ANALYSIS; MATHEMATICAL MODEL; METHODOLOGY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; REVIEW; RISK ASSESSMENT; STRUCTURE ACTIVITY RELATION; TECHNIQUE; VALIDATION PROCESS;

EID: 37349048522     PISSN: 17460441     EISSN: None     Source Type: Journal    
DOI: 10.1517/17460441.2.12.1567     Document Type: Review
Times cited : (277)

References (71)
  • 1
    • 1842653539 scopus 로고    scopus 로고
    • History of quantitative structure-activity relationships
    • Abraham DJ Ed, John Wiley, New York, USA
    • SELASSIE CD: History of quantitative structure-activity relationships. In: Burger's Medicinal Chemistry and Drug Discovery. Abraham DJ (Ed.), John Wiley, New York, USA (2003):1-48.
    • (2003) Burger's Medicinal Chemistry and Drug Discovery , pp. 1-48
    • SELASSIE, C.D.1
  • 2
    • 0142026020 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
    • PERKINS R, FANG H, TONG W, WELSH WJ: Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environ. Toxicol. Chem. (2003) 22(8):1666-1679.
    • (2003) Environ. Toxicol. Chem , vol.22 , Issue.8 , pp. 1666-1679
    • PERKINS, R.1    FANG, H.2    TONG, W.3    WELSH, W.J.4
  • 4
    • 33751550276 scopus 로고    scopus 로고
    • Development of quantitative structure-activity relationships and its application in rational drug design
    • YANG G-F, HUANG F: Development of quantitative structure-activity relationships and its application in rational drug design. Curr. Pharm. Des. (2006) 12:4601-4611.
    • (2006) Curr. Pharm. Des , vol.12 , pp. 4601-4611
    • YANG, G.-F.1    HUANG, F.2
  • 7
    • 20444404916 scopus 로고    scopus 로고
    • Assessing the reliability of a QSAR model's predictions
    • HE L, JURS PC: Assessing the reliability of a QSAR model's predictions. J. Mol. Graph. Mod. (2005) 23(6):503-523.
    • (2005) J. Mol. Graph. Mod , vol.23 , Issue.6 , pp. 503-523
    • HE, L.1    JURS, P.C.2
  • 8
    • 18244371721 scopus 로고    scopus 로고
    • The impact of variable selection on the modelling of oestrogenicity
    • GHAFOURIAN T, CRONIN MTD: The impact of variable selection on the modelling of oestrogenicity. SAR QSAR Environ. Res. (2005) 16(1-2):171-190.
    • (2005) SAR QSAR Environ. Res , vol.16 , Issue.1-2 , pp. 171-190
    • GHAFOURIAN, T.1    CRONIN, M.T.D.2
  • 9
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • TROPSHA A, GRAMATICA P, GOMBAR VK: The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb. Sci. (2003) 22(1):69-77.
    • (2003) QSAR Comb. Sci , vol.22 , Issue.1 , pp. 69-77
    • TROPSHA, A.1    GRAMATICA, P.2    GOMBAR, V.K.3
  • 11
    • 4444273205 scopus 로고    scopus 로고
    • Assessment of prediction confidence and domain extrapolation of two structure - activity relationship models for predicting estrogen receptor binding activity
    • TONG W, XIE Q, HONG H, SHI L, FANG H, PERKINS R: Assessment of prediction confidence and domain extrapolation of two structure - activity relationship models for predicting estrogen receptor binding activity. Environ. Health Perspect. (2004) 112(12):1249-1254.
    • (2004) Environ. Health Perspect , vol.112 , Issue.12 , pp. 1249-1254
    • TONG, W.1    XIE, Q.2    HONG, H.3    SHI, L.4    FANG, H.5    PERKINS, R.6
  • 12
    • 0029107457 scopus 로고
    • Practical aspects of the validation of toxicity test procedures -the report and recommendations of ECVAM workshop 5
    • BALLS M, BLAAUBOER BJ, FENTEM JH et al.: Practical aspects of the validation of toxicity test procedures -the report and recommendations of ECVAM workshop 5. ATLA (1995) 23:129-147.
    • (1995) ATLA , vol.23 , pp. 129-147
    • BALLS, M.1    BLAAUBOER, B.J.2    FENTEM, J.H.3
  • 13
    • 18344363227 scopus 로고    scopus 로고
    • The better predictive model: High q2 for the timing set or low root mean square error of prediction for the test set?
    • APTULA AO, JELIAZKOVA NG, SCHULTZ TW, CRONIN MTD: The better predictive model: high q2 for the timing set or low root mean square error of prediction for the test set? QSAR Comb. Sci. (2005) 24(3):385-396.
    • (2005) QSAR Comb. Sci , vol.24 , Issue.3 , pp. 385-396
    • APTULA, A.O.1    JELIAZKOVA, N.G.2    SCHULTZ, T.W.3    CRONIN, M.T.D.4
  • 16
    • 3042657290 scopus 로고    scopus 로고
    • Report of the workshop on the validation of QSARs and other computational prediction models
    • WORTH AP, CRONIN MTD: Report of the workshop on the validation of QSARs and other computational prediction models. ATLA (2004) 32(Suppl. 1):703-706.
    • (2004) ATLA , vol.32 , Issue.SUPPL. 1 , pp. 703-706
    • WORTH, A.P.1    CRONIN, M.T.D.2
  • 18
    • 0012959393 scopus 로고    scopus 로고
    • Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental late of chemical substances
    • CRONIN MTD, WALKER JD, JAWORSKA JS, COMBER MHI, WATTS CD, WORTH AP: Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental late of chemical substances. Environ. Health Persp. (2003) 111:1376-1390.
    • (2003) Environ. Health Persp , vol.111 , pp. 1376-1390
    • CRONIN, M.T.D.1    WALKER, J.D.2    JAWORSKA, J.S.3    COMBER, M.H.I.4    WATTS, C.D.5    WORTH, A.P.6
  • 19
    • 8344272925 scopus 로고    scopus 로고
    • The role of the European centre for the validation of alternative methods (ECVAM) in the validation of (Q)SARs
    • WORTH AP, LEEUWEN CJ VAN, HARTUNG T: The role of the European centre for the validation of alternative methods (ECVAM) in the validation of (Q)SARs. SAR QSAR Environ. Res. (2004) 15(5-6):331-343.
    • (2004) SAR QSAR Environ. Res , vol.15 , Issue.5-6 , pp. 331-343
    • WORTH, A.P.1    LEEUWEN, C.V.2    HARTUNG, T.3
  • 20
    • 8344272925 scopus 로고    scopus 로고
    • The prospects for using (Q)SARs in a changing political environment - high expectations and a key role for the European Commission's joint research center
    • WORTH AP, HARTUNG T, LEEUWEN CJ VAN: The prospects for using (Q)SARs in a changing political environment - high expectations and a key role for the European Commission's joint research center. SAR QSAR Environ. Res. (2004) 15(5-6):345-358.
    • (2004) SAR QSAR Environ. Res , vol.15 , Issue.5-6 , pp. 345-358
    • WORTH, A.P.1    HARTUNG, T.2    LEEUWEN, C.V.3
  • 21
    • 15344344378 scopus 로고    scopus 로고
    • Structural alerts - a new classification model to discriminate excess toxicity from narcotic effect levels of organic compounds in the acute daphnid assay
    • VON DER OHE PC, KUHNE R, EBERT RU, ALTENBURGER R, LIESS M, SCHUURMANN G: Structural alerts - a new classification model to discriminate excess toxicity from narcotic effect levels of organic compounds in the acute daphnid assay. Chem. Res. Toxicol. (2005) 18:536-555.
    • (2005) Chem. Res. Toxicol , vol.18 , pp. 536-555
    • VON DER OHE, P.C.1    KUHNE, R.2    EBERT, R.U.3    ALTENBURGER, R.4    LIESS, M.5    SCHUURMANN, G.6
  • 22
    • 0036656818 scopus 로고
    • An assessment of progress in the use of alternatives in toxicity testing since the publication of the report of the second FRAME toxicity committee
    • COMBES R, BALLS M, BANSIL L et al.: An assessment of progress in the use of alternatives in toxicity testing since the publication of the report of the second FRAME toxicity committee. ATLA (1991) 30:365-406.
    • (1991) ATLA , vol.30 , pp. 365-406
    • COMBES, R.1    BALLS, M.2    BANSIL, L.3
  • 23
    • 1842803515 scopus 로고    scopus 로고
    • A frame-work for promoting the acceptance and regulatory use of (Quantitative) structure-activity relationships
    • Cronin MTD, Livingstone DJ Eds, CRC Press LLC, Boca Raton, Florida, USA
    • WORTH AP, CRONIN MTD, LEEUWEN CJ VAN: A frame-work for promoting the acceptance and regulatory use of (Quantitative) structure-activity relationships. In: Predicting Chemical Toxicity and Fate, Cronin MTD, Livingstone DJ (Eds), CRC Press LLC, Boca Raton, Florida, USA (2004):429-440.
    • (2004) Predicting Chemical Toxicity and Fate , pp. 429-440
    • WORTH, A.P.1    CRONIN, M.T.D.2    LEEUWEN, C.V.3
  • 25
    • 0012906771 scopus 로고    scopus 로고
    • Summary of a workshop on regulatory acceptance of (Q)SARs for human health and environmental endpoints
    • JAWORSKA JS, COMBER M, AUER C, LEEUWEN CJ VAN: Summary of a workshop on regulatory acceptance of (Q)SARs for human health and environmental endpoints. Environ. Health Perspect. (2003) 111:1358-1360.
    • (2003) Environ. Health Perspect , vol.111 , pp. 1358-1360
    • JAWORSKA, J.S.1    COMBER, M.2    AUER, C.3    LEEUWEN, C.V.4
  • 27
    • 0036589313 scopus 로고    scopus 로고
    • Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
    • GOLBRAIKH A, TROPSHA A: Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J. Comput. Aided Mol. Des. (2002) 16:357-369.
    • (2002) J. Comput. Aided Mol. Des , vol.16 , pp. 357-369
    • GOLBRAIKH, A.1    TROPSHA, A.2
  • 28
    • 84900531145 scopus 로고    scopus 로고
    • WOLD S, ERIKSSON L: Statistical validation of QSAR results. In: Chemometrics Methods in Molecular Design. van deWaterbeemd H (Ed.), VCH (1995):309-318.
    • WOLD S, ERIKSSON L: Statistical validation of QSAR results. In: Chemometrics Methods in Molecular Design. van deWaterbeemd H (Ed.), VCH (1995):309-318.
  • 29
    • 0000629975 scopus 로고
    • Cross-validatory choice and assessment of statistical predictions
    • STONE M: Cross-validatory choice and assessment of statistical predictions. J. R. Stat. Soc. (1974) B36:111-147.
    • (1974) J. R. Stat. Soc , vol.B36 , pp. 111-147
    • STONE, M.1
  • 30
    • 84951601886 scopus 로고
    • Cross-validation estimation of the number of components in factor and principal components models
    • WOLD S: Cross-validation estimation of the number of components in factor and principal components models. Technometrics (1978) 20:397-405.
    • (1978) Technometrics , vol.20 , pp. 397-405
    • WOLD, S.1
  • 31
    • 84987083710 scopus 로고
    • Validation of QSAR's
    • WOLD S: Validation of QSAR's. Quant. Struct. Act. Relat. (1991) 10:191-193.
    • (1991) Quant. Struct. Act. Relat , vol.10 , pp. 191-193
    • WOLD, S.1
  • 32
    • 0032474873 scopus 로고    scopus 로고
    • Three-dimensional quantitative similarity - activity relationships (3D QSiAR) from SEAL similarity matrices
    • KUBINYI H, HAMPRECHT FA, MIETZNER T: Three-dimensional quantitative similarity - activity relationships (3D QSiAR) from SEAL similarity matrices. J. Med. Chem. (1998) 41:2553-2564.
    • (1998) J. Med. Chem , vol.41 , pp. 2553-2564
    • KUBINYI, H.1    HAMPRECHT, F.A.2    MIETZNER, T.3
  • 33
    • 33645028278 scopus 로고    scopus 로고
    • On selection of training and test sets for the development of predictive QSAR models
    • LEONARD JT, ROY K: On selection of training and test sets for the development of predictive QSAR models. QSAR Comb. Sci. (2006) 25:235-251.
    • (2006) QSAR Comb. Sci , vol.25 , pp. 235-251
    • LEONARD, J.T.1    ROY, K.2
  • 35
    • 0029974348 scopus 로고    scopus 로고
    • Artificial neural networks in classification of NIR spectral data: Design of the training set
    • WU W, WALCZAK B, MASSART DL et al.: Artificial neural networks in classification of NIR spectral data: design of the training set. Chemom. Intell. Lab. Syst. (1996) 33:35-46.
    • (1996) Chemom. Intell. Lab. Syst , vol.33 , pp. 35-46
    • WU, W.1    WALCZAK, B.2    MASSART, D.L.3
  • 37
    • 1642380461 scopus 로고    scopus 로고
    • The problem of overfitting
    • HAWKINS DM: The problem of overfitting. J. Chem. Inf. Comput. Sci. (2003) 44(1):1-12.
    • (2003) J. Chem. Inf. Comput. Sci , vol.44 , Issue.1 , pp. 1-12
    • HAWKINS, D.M.1
  • 38
    • 0029018197 scopus 로고
    • Use of comparative molecular field analysis and cluster analysis in series design
    • NOVELLINO E, FATTORUSSO C, GRECO G: Use of comparative molecular field analysis and cluster analysis in series design. Pharm. Acta Helv. (1995) 70:149-154.
    • (1995) Pharm. Acta Helv , vol.70 , pp. 149-154
    • NOVELLINO, E.1    FATTORUSSO, C.2    GRECO, G.3
  • 39
    • 0001910906 scopus 로고    scopus 로고
    • Single and domain variable selection in 3D QSAR applications
    • NORINDER U: Single and domain variable selection in 3D QSAR applications. J. Chemom. (1996) 10:95-105.
    • (1996) J. Chemom , vol.10 , pp. 95-105
    • NORINDER, U.1
  • 41
    • 0032474873 scopus 로고    scopus 로고
    • Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices
    • KUBINYI H, HAMPRECHT FA, MIETZNER T: Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices. J. Med. Chem. (1998) 41:2553-2564.
    • (1998) J. Med. Chem , vol.41 , pp. 2553-2564
    • KUBINYI, H.1    HAMPRECHT, F.A.2    MIETZNER, T.3
  • 42
    • 13844321935 scopus 로고    scopus 로고
    • Determining the validity of a QSAR model - a classification approach
    • GUHA R, JURS PC: Determining the validity of a QSAR model - a classification approach. J. Chem. Inf. Model. (2005) 45(1):65-73.
    • (2005) J. Chem. Inf. Model , vol.45 , Issue.1 , pp. 65-73
    • GUHA, R.1    JURS, P.C.2
  • 43
    • 0035438386 scopus 로고    scopus 로고
    • Toward an optimal procedure for variable selection and QSAR model building
    • YASRI A, HARTSOUGH D: Toward an optimal procedure for variable selection and QSAR model building. J. Chem. Inf. Comput. Sci. (2001) 41:1218-1227.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 1218-1227
    • YASRI, A.1    HARTSOUGH, D.2
  • 44
    • 0035498337 scopus 로고    scopus 로고
    • QSAR and k-nearest neighbor classification analysis of selective cyclooxygenase-2 inhibitors using topologically-based numerical descriptors
    • KAUFFMAN GV, JURS PC: QSAR and k-nearest neighbor classification analysis of selective cyclooxygenase-2 inhibitors using topologically-based numerical descriptors. J. Chem. Inf. Comput. Sci. (2001) 41:1553-1560.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 1553-1560
    • KAUFFMAN, G.V.1    JURS, P.C.2
  • 45
    • 0036522801 scopus 로고    scopus 로고
    • Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks
    • MATTIONI BE, JURS PC: Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks. J. Chem. Inf. Comput. Sci. (2002) 42:232-240.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , pp. 232-240
    • MATTIONI, B.E.1    JURS, P.C.2
  • 47
    • 0035263420 scopus 로고    scopus 로고
    • QSAR modeling with the electrotopological state: TIBO derivatives
    • HUUSKONEN J: QSAR modeling with the electrotopological state: TIBO derivatives. J. Chem. Inf. Comput. Sci. (2001) 41:425-429.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 425-429
    • HUUSKONEN, J.1
  • 48
    • 0035913053 scopus 로고    scopus 로고
    • Volume learning algorithm artificial neural networks for 3D QSAR studies
    • TETKO IV, KOVALISHYN VV, LIVINGSTONE DJ: Volume learning algorithm artificial neural networks for 3D QSAR studies. J. Med. Chem. (2001) 44:2411-2420.
    • (2001) J. Med. Chem , vol.44 , pp. 2411-2420
    • TETKO, I.V.1    KOVALISHYN, V.V.2    LIVINGSTONE, D.J.3
  • 49
    • 33748242731 scopus 로고
    • Neural networks in chemistry
    • GASTEIGER J, ZUPAN J: Neural networks in chemistry. Angew. Chem. (1993) 32(4):503-527.
    • (1993) Angew. Chem , vol.32 , Issue.4 , pp. 503-527
    • GASTEIGER, J.1    ZUPAN, J.2
  • 51
    • 0344674516 scopus 로고
    • North Holland Publishing Company, Amsterdam, The Netherlands
    • KOWALSKI RB, WOLD S: Handbook of Statistics. North Holland Publishing Company, Amsterdam, The Netherlands (1982).
    • (1982) Handbook of Statistics
    • KOWALSKI, R.B.1    WOLD, S.2
  • 53
    • 0029233859 scopus 로고
    • Simulation analysis of experimental design strategies for screening random compounds as potential new drugs and agrochemicals
    • TAYLOR R: Simulation analysis of experimental design strategies for screening random compounds as potential new drugs and agrochemicals. J. Chem. Inf. Comput. Sci. (1995) 35:59-67.
    • (1995) J. Chem. Inf. Comput. Sci , vol.35 , pp. 59-67
    • TAYLOR, R.1
  • 54
    • 0031370668 scopus 로고    scopus 로고
    • Comparison of algorithms for dissimilarity-based compound selection
    • SNAREY M, TERRETT NK, WILLETT P, WILTON DJ: Comparison of algorithms for dissimilarity-based compound selection. J. Mol. Graph. Mod. (1997) 15:372-385.
    • (1997) J. Mol. Graph. Mod , vol.15 , pp. 372-385
    • SNAREY, M.1    TERRETT, N.K.2    WILLETT, P.3    WILTON, D.J.4
  • 55
    • 84894887900 scopus 로고
    • Computer-aided design of experiments
    • KENNARD RW, STONE LA: Computer-aided design of experiments. Technometrics (1969) 11:137-148.
    • (1969) Technometrics , vol.11 , pp. 137-148
    • KENNARD, R.W.1    STONE, L.A.2
  • 56
    • 85047697281 scopus 로고
    • The application of nonlinear regression functions for the modelling of retention in reversed-phase liquid chromatography
    • BOURGUIGNON B, DEAGUIAR PF, THORREAND K, MASSART DL: The application of nonlinear regression functions for the modelling of retention in reversed-phase liquid chromatography. J. Chromatogr. Sci. (1994) 32:144-152.
    • (1994) J. Chromatogr. Sci , vol.32 , pp. 144-152
    • BOURGUIGNON, B.1    DEAGUIAR, P.F.2    THORREAND, K.3    MASSART, D.L.4
  • 57
    • 0001647092 scopus 로고
    • Optimization in irregularly shaped regions: PH and solvent strength in reversed-phase HPLC separations
    • BOURGUIGNON B, DEAGUIAR PF, KHOTS MS, MASSART DL: Optimization in irregularly shaped regions: pH and solvent strength in reversed-phase HPLC separations. Anal. Chem. (1994) 66:893-904.
    • (1994) Anal. Chem , vol.66 , pp. 893-904
    • BOURGUIGNON, B.1    DEAGUIAR, P.F.2    KHOTS, M.S.3    MASSART, D.L.4
  • 58
    • 0000081055 scopus 로고    scopus 로고
    • Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis
    • GOLBRAIKH A: Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis. J. Chem. Inf. Comput. Sci. (2000) 40:414-425.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , pp. 414-425
    • GOLBRAIKH, A.1
  • 59
    • 18844475357 scopus 로고    scopus 로고
    • Validation subset selections for extrapolation oriented QSPAR models
    • SZÀNTAI-KIS C, KÖVESDI I, KÈRI G, ORFI L: Validation subset selections for extrapolation oriented QSPAR models. Mol. Divers. (2003) 7:37-43.
    • (2003) Mol. Divers , vol.7 , pp. 37-43
    • SZÀNTAI-KIS, C.1    KÖVESDI, I.2    KÈRI, G.3    ORFI, L.4
  • 60
    • 34250628103 scopus 로고    scopus 로고
    • Principles of QSAR models validation: Internal and external
    • GRAMATICA P: Principles of QSAR models validation: internal and external. QSAR Comb. Sci. (2007) 26(6):694-701.
    • (2007) QSAR Comb. Sci , vol.26 , Issue.6 , pp. 694-701
    • GRAMATICA, P.1
  • 62
    • 27744590591 scopus 로고    scopus 로고
    • QSAR applicability domain estimation by projection of the training set descriptor space: A review
    • JAWORSKA J, NIKOLOVA-JELIAZKOVA N, ALDENBERG T: QSAR applicability domain estimation by projection of the training set descriptor space: a review. Altern. Lab. Anim. (2005) 33(5):445-459.
    • (2005) Altern. Lab. Anim , vol.33 , Issue.5 , pp. 445-459
    • JAWORSKA, J.1    NIKOLOVA-JELIAZKOVA, N.2    ALDENBERG, T.3
  • 63
    • 34547156051 scopus 로고    scopus 로고
    • A measure of domain of applicability for QSAR modelling based on intelligent K-means clustering
    • STANFORTH RW, KOLOSSOV E, MIRKIN B: A measure of domain of applicability for QSAR modelling based on intelligent K-means clustering. QSAR Comb. Sci. (2007) 26(7):837-844.
    • (2007) QSAR Comb. Sci , vol.26 , Issue.7 , pp. 837-844
    • STANFORTH, R.W.1    KOLOSSOV, E.2    MIRKIN, B.3
  • 64
    • 20844448884 scopus 로고    scopus 로고
    • Validation tools for variable subset regression
    • BAUMANN K, STIEFL N: Validation tools for variable subset regression. J. Comput. Aided Mol. Des. (2004) 18:549-562.
    • (2004) J. Comput. Aided Mol. Des , vol.18 , pp. 549-562
    • BAUMANN, K.1    STIEFL, N.2
  • 65
    • 0000378338 scopus 로고    scopus 로고
    • Novel variable selection quantitative structure - property relationship approach based on the k-nearest-neighbor principle
    • ZHENG W, TROPSHA A: Novel variable selection quantitative structure - property relationship approach based on the k-nearest-neighbor principle. J. Chem. Inf. Comput. Sci. (2000) 40(1):185-194.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , Issue.1 , pp. 185-194
    • ZHENG, W.1    TROPSHA, A.2
  • 66
    • 33750305816 scopus 로고    scopus 로고
    • The effect of variable selection on the non-linear modeling of oestrogen receptor binding
    • GHAFOURIAN T, CRONIN M: The effect of variable selection on the non-linear modeling of oestrogen receptor binding. QSAR Comb. Sci. (2006) 25(10):824-835.
    • (2006) QSAR Comb. Sci , vol.25 , Issue.10 , pp. 824-835
    • GHAFOURIAN, T.1    CRONIN, M.2
  • 67
    • 37349051307 scopus 로고    scopus 로고
    • On some aspects of variable selection for partial least squares regression models
    • Epub ahead of print
    • ROY P, ROY K: On some aspects of variable selection for partial least squares regression models. QSAR Comb. Sci. (2007):[Epub ahead of print].
    • (2007) QSAR Comb. Sci
    • ROY, P.1    ROY, K.2
  • 68
    • 37349078233 scopus 로고    scopus 로고
    • Exploring the impact of the size of training sets for the development of predictive QSAR models
    • Epub ahead of print
    • ROY PP, LEONARD JT, ROY K: Exploring the impact of the size of training sets for the development of predictive QSAR models. Chemom. Intell. Lab. Sys. (2007) [Epub ahead of print].
    • (2007) Chemom. Intell. Lab. Sys
    • ROY, P.P.1    LEONARD, J.T.2    ROY, K.3
  • 69
    • 19644378264 scopus 로고    scopus 로고
    • QSPR treatment of the soil sorption coefficients of organic pollutants
    • KAHN I, FARA D, KARELSON M, MARAN U: QSPR treatment of the soil sorption coefficients of organic pollutants. J. Chem. Inf. Model. (2005) 45:94-105.
    • (2005) J. Chem. Inf. Model , vol.45 , pp. 94-105
    • KAHN, I.1    FARA, D.2    KARELSON, M.3    MARAN, U.4
  • 71
    • 0141889021 scopus 로고    scopus 로고
    • Generation of predictive pharmacophore models for CCR5 antagonists: Study with piperidine- and piperazine-based compounds as a new class of HIV-1 entry inhibitors
    • DEBNATH AK: Generation of predictive pharmacophore models for CCR5 antagonists: study with piperidine- and piperazine-based compounds as a new class of HIV-1 entry inhibitors. J. Med. Chem. (2003) 46:4501-4515.
    • (2003) J. Med. Chem , vol.46 , pp. 4501-4515
    • DEBNATH, A.K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.