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Volumn 46, Issue 6, 2006, Pages 2310-2318

Modeling robust QSAR

Author keywords

[No Author keywords available]

Indexed keywords

DATA ACQUISITION; ITERATIVE METHODS; MOLECULAR STRUCTURE; OPTIMIZATION; RISK ASSESSMENT; SAMPLING;

EID: 33845768010     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050314b     Document Type: Article
Times cited : (84)

References (89)
  • 1
    • 0000096835 scopus 로고    scopus 로고
    • Click chemistry: Diverse chemical function from a few good reactions
    • Kolb, H.; Finn, G.; Sharpless, B. Click chemistry: Diverse chemical function from a few good reactions. Angew. Chem., Int. Ed. 2001, 40, 2004-2021.
    • (2001) Angew. Chem., Int. Ed. , vol.40 , pp. 2004-2021
    • Kolb, H.1    Finn, G.2    Sharpless, B.3
  • 2
    • 14744274220 scopus 로고    scopus 로고
    • Recalibrating the clinic. High-tech tools and streamlined business processes are making their way to the far reaches of the drug development pipeline
    • Mullin, R. Recalibrating the clinic. High-tech tools and streamlined business processes are making their way to the far reaches of the drug development pipeline. C&EN 2005, 83, 29-39.
    • (2005) C&EN , vol.83 , pp. 29-39
    • Mullin, R.1
  • 5
    • 33845740293 scopus 로고    scopus 로고
    • Approaches to robustness
    • Cox, H.; Heaney, K. Approaches to robustness, J. Acoust. Soc. Am. 2003, 113, 2262-2262.
    • (2003) J. Acoust. Soc. Am. , vol.113 , pp. 2262-2262
    • Cox, H.1    Heaney, K.2
  • 6
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the cause of poor solubility and poor permeability
    • Lipinski, A. Drug-like properties and the cause of poor solubility and poor permeability. J. Pharmacol. Toxicol. Methods 2004, 44, 235-249.
    • (2004) J. Pharmacol. Toxicol. Methods , vol.44 , pp. 235-249
    • Lipinski, A.1
  • 7
    • 2942564021 scopus 로고    scopus 로고
    • Pursuing the leadlikeness concept in pharmaceutical research
    • Hann, M.; Oprea, T. Pursuing the leadlikeness concept in pharmaceutical research. Curr. Opin. Chem. Biol. 2004, 8, 255-263.
    • (2004) Curr. Opin. Chem. Biol. , vol.8 , pp. 255-263
    • Hann, M.1    Oprea, T.2
  • 8
    • 0036589285 scopus 로고    scopus 로고
    • Current trends in lead discovery. Are we looking for the appropriate properties?
    • Oprea, T. Current trends in lead discovery. Are we looking for the appropriate properties? J. Comput.-Aided Mol. Des. 2002, 16, 325-334.
    • (2002) J. Comput.-aided Mol. Des. , vol.16 , pp. 325-334
    • Oprea, T.1
  • 9
    • 0036516054 scopus 로고    scopus 로고
    • Chembioinformatics: Comparative QSAR at the interface between chemistry and biology
    • Hansch, C.; Hoekman, D.; Leo, A.; Weininger, D.; Selassie, C. Chembioinformatics: Comparative QSAR at the interface between chemistry and biology. Chem. Rev. 2002, 102, 783-812.
    • (2002) Chem. Rev. , vol.102 , pp. 783-812
    • Hansch, C.1    Hoekman, D.2    Leo, A.3    Weininger, D.4    Selassie, C.5
  • 10
    • 0034899540 scopus 로고    scopus 로고
    • ADMET - Turning chemicals into drugs
    • Hodgson, J. ADMET - turning chemicals into drugs. Nat. Biotechnol. 2001, 19, 722-726.
    • (2001) Nat. Biotechnol. , vol.19 , pp. 722-726
    • Hodgson, J.1
  • 11
    • 33845747354 scopus 로고    scopus 로고
    • 3D-QSAR modeling in drug design
    • Tolleneare, J., De Winter, H.; Langenaeker; W., Bultinck, P., Eds.; Marcel Dekker: New York
    • Oprea, T. 3D-QSAR modeling in drug design. In Computational Medicinal Chemistry and Drug Discovery; Tolleneare, J., De Winter, H.; Langenaeker; W., Bultinck, P., Eds.; Marcel Dekker: New York, 2004.
    • (2004) Computational Medicinal Chemistry and Drug Discovery
    • Oprea, T.1
  • 12
    • 0017647476 scopus 로고
    • Quantitative structure-activity relationships. the bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character
    • Kubinyi, H. Quantitative structure-activity relationships. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character. J. Med. Chem. 1977, 20, 625-629.
    • (1977) J. Med. Chem. , vol.20 , pp. 625-629
    • Kubinyi, H.1
  • 14
    • 0035914576 scopus 로고    scopus 로고
    • Comparison of different methods for variable selection
    • Xu, L.; Zhang, W. Comparison of different methods for variable selection, Anal. Chim. Acta 2001, 446, 477-483.
    • (2001) Anal. Chim. Acta , vol.446 , pp. 477-483
    • Xu, L.1    Zhang, W.2
  • 15
    • 0034868132 scopus 로고    scopus 로고
    • Genetic algorithms in chemometrics and chemistry: A review
    • Leardi, R. Genetic algorithms in chemometrics and chemistry: A review. J. Chemom. 2001, 15, 559-569.
    • (2001) J. Chemom. , vol.15 , pp. 559-569
    • Leardi, R.1
  • 16
    • 0344121835 scopus 로고    scopus 로고
    • Comparison of MLR, PLS and GA-MLR in QSAR
    • Saxena, K.; Prathipati, P. Comparison of MLR, PLS and GA-MLR in QSAR. SAR QSAR Environ. Res. 2003, 14, 433-445.
    • (2003) SAR QSAR Environ. Res. , vol.14 , pp. 433-445
    • Saxena, K.1    Prathipati, P.2
  • 18
    • 0033636139 scopus 로고    scopus 로고
    • Support vector machine classification and validation of cancer tissue samples using microarray expression data
    • Furey, T.; Cristianini, N.; Duffy, N.; Bednarski, D.; Schummer, M.; Haussler, D. Support vector machine classification and validation of cancer tissue samples using microarray expression data. Bioinformatics 2000, 16, 906-914.
    • (2000) Bioinformatics , vol.16 , pp. 906-914
    • Furey, T.1    Cristianini, N.2    Duffy, N.3    Bednarski, D.4    Schummer, M.5    Haussler, D.6
  • 19
    • 0242320490 scopus 로고    scopus 로고
    • Support vector machine models in drug design: Application to drug transport processes and QSAR using simplex optimizations and variable selection
    • Norinder, U. Support vector machine models in drug design: application to drug transport processes and QSAR using simplex optimizations and variable selection. Neurocompiuting 2003, 55, 337-346.
    • (2003) Neurocompiuting , vol.55 , pp. 337-346
    • Norinder, U.1
  • 21
    • 0034740225 scopus 로고    scopus 로고
    • Artificial intelligence in bioinformatics
    • Corne, D. W.; Martin A. C. Artificial intelligence in bioinformatics. Comput. Chem. 2002, 26, 1-3.
    • (2002) Comput. Chem. , vol.26 , pp. 1-3
    • Corne, D.W.1    Martin, A.C.2
  • 22
    • 17644437641 scopus 로고    scopus 로고
    • Advanced support vector machine and kernel methods
    • David, V.; Sanchez, A. Advanced support vector machine and kernel methods. Neurocomputing 2003, 55, 5-20.
    • (2003) Neurocomputing , vol.55 , pp. 5-20
    • David, V.1    Sanchez, A.2
  • 23
    • 0034740222 scopus 로고    scopus 로고
    • Drug design by machine learning: Support vector machines for pharmaceutical data analysis
    • Burbidge, R.; Trotter, M.; Buxton, B. Drug design by machine learning: support vector machines for pharmaceutical data analysis. Comput. Chem. 2001, 26, 5-14.
    • (2001) Comput. Chem. , vol.26 , pp. 5-14
    • Burbidge, R.1    Trotter, M.2    Buxton, B.3
  • 24
    • 2942707280 scopus 로고    scopus 로고
    • Multivariate data analysis in chemistry
    • Wiley VCH: Verlag: Weinheim
    • Varmuza, K. Multivariate data analysis in chemistry. In Handbook of chemoinformatics; Wiley VCH: Verlag: Weinheim, 2003.
    • (2003) Handbook of Chemoinformatics
    • Varmuza, K.1
  • 26
    • 11144325691 scopus 로고
    • Partial least squares: A tutorial
    • Geladi, P.; Kowalski, B. Partial least squares: A tutorial. Anal. Chim. Acta 1986, 185, 1-17.
    • (1986) Anal. Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.2
  • 27
    • 0035965460 scopus 로고    scopus 로고
    • Some theoretical aspects of partial least squares regression
    • Helland, I. Some theoretical aspects of partial least squares regression. Chemom. Intell. Lab. Syst. 2001, 58, 97-107.
    • (2001) Chemom. Intell. Lab. Syst. , vol.58 , pp. 97-107
    • Helland, I.1
  • 30
    • 0000068904 scopus 로고
    • A test of significance for partial squares regression
    • Wakeling, N.; Morris, J. A test of significance for partial squares regression. J. Chemom. 1993, 7, 291-304.
    • (1993) J. Chemom. , vol.7 , pp. 291-304
    • Wakeling, N.1    Morris, J.2
  • 31
    • 0027209171 scopus 로고
    • The probability of chance correlation using partial least squares (PLS)
    • Clark, M.; Crammer III, R. The probability of chance correlation using partial least squares (PLS). Quant. Struct. - Act. Relat. 1993, 12, 137-145.
    • (1993) Quant. Struct. - Act. Relat. , vol.12 , pp. 137-145
    • Clark, M.1    Crammer III, R.2
  • 32
    • 0038724207 scopus 로고    scopus 로고
    • The importance on being earnest: Validation is the absolute essential for successful application and interpretation of QSAR models
    • Tropsha, A.; Gramatica, P.; Gombar, K. The importance on being earnest: Validation is the absolute essential for successful application and interpretation of QSAR models. QSAR 2003, 22, 69-77.
    • (2003) QSAR , vol.22 , pp. 69-77
    • Tropsha, A.1    Gramatica, P.2    Gombar, K.3
  • 35
    • 9444252849 scopus 로고    scopus 로고
    • Probability issues in molecular design: Predictive and modeling ability in 3D-QSAR schemes
    • Polanski, J.; Gieleciak, R.; Bak, A. Probability issues in molecular design: Predictive and modeling ability in 3D-QSAR schemes. Comb. Chem. High Throughput Screening 2004, 7, 793-807.
    • (2004) Comb. Chem. High Throughput Screening , vol.7 , pp. 793-807
    • Polanski, J.1    Gieleciak, R.2    Bak, A.3
  • 36
    • 0042355448 scopus 로고    scopus 로고
    • Boosted leave-many-out cross-validation: The effect of training and test set diversity on PLS statistics
    • Clark, R. Boosted leave-many-out cross-validation: The effect of training and test set diversity on PLS statistics. J. Comput.-Aided Mol. Des. 2003, 17, 265-275.
    • (2003) J. Comput.-aided Mol. Des. , vol.17 , pp. 265-275
    • Clark, R.1
  • 37
    • 10044263240 scopus 로고    scopus 로고
    • Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR
    • Sheridan, R.; Feuston, B.; Maiorov, V.; Kearsley, S. Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR. J. Chem. Inf. Comput. Sci. 2004, 44, 1912-1928.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1912-1928
    • Sheridan, R.1    Feuston, B.2    Maiorov, V.3    Kearsley, S.4
  • 38
    • 0023751431 scopus 로고    scopus 로고
    • Comparative molecular field analysis (CoMFA)
    • Cramer III, R.; Patterson, D.; Bunce, J. Comparative molecular field analysis (CoMFA). J. Am. Chem. Soc. 1998, 110, 5959-5967.
    • (1998) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer III, R.1    Patterson, D.2    Bunce, J.3
  • 39
    • 33845785608 scopus 로고    scopus 로고
    • Comparative molecular field analysis (CoMFA)
    • Gasteiger. J., Ed.; Wiley VCH: BRD, Weinheim
    • Kubinyi, H. Comparative molecular field analysis (CoMFA). In Handbook of Chemoinformatics. From data to knowledge; Gasteiger. J., Ed.; Wiley VCH: BRD, Weinheim, 2003.
    • (2003) Handbook of Chemoinformatics. from Data to Knowledge
    • Kubinyi, H.1
  • 40
    • 0037431383 scopus 로고    scopus 로고
    • Field interaction and geometrical overlap: A new simplex and experimental design based computational procedure for superposing small ligand molecules
    • Melani, F.; Gratteri, P.; Adamo, M.; Bonaccini, C. Field interaction and geometrical overlap: A new simplex and experimental design based computational procedure for superposing small ligand molecules. J. Med. Chem. 2003, 46, 1359-1371.
    • (2003) J. Med. Chem. , vol.46 , pp. 1359-1371
    • Melani, F.1    Gratteri, P.2    Adamo, M.3    Bonaccini, C.4
  • 41
    • 0034065350 scopus 로고    scopus 로고
    • Computational methods for the structural alignment of molecules
    • Lemmen, C.; Lengauer, T. Computational methods for the structural alignment of molecules. J. Comput.-Aided Mol. Des. 2000, 14, 215-232.
    • (2000) J. Comput.-aided Mol. Des. , vol.14 , pp. 215-232
    • Lemmen, C.1    Lengauer, T.2
  • 42
    • 0028851251 scopus 로고
    • Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
    • Wagener, M.; Sadowski, J.; Gasteiger, J. Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks. J. Am. Chem. Soc. 1995, 117, 7769-7775.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7769-7775
    • Wagener, M.1    Sadowski, J.2    Gasteiger, J.3
  • 44
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • Klebe, G.; Abraham, U.; Mietzner, T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J. Med. Chem. 1994, 37, 4130-4136.
    • (1994) J. Med. Chem. , vol.37 , pp. 4130-4136
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 45
    • 0031138166 scopus 로고    scopus 로고
    • The receptor like neural network for modeling corticosteroid and testosterone binding globulins
    • Polanski, J. The receptor like neural network for modeling corticosteroid and testosterone binding globulins. J. Chem. Inf. Comput. Sci. 1997, 37, 553-561.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 553-561
    • Polanski, J.1
  • 46
    • 0034710718 scopus 로고    scopus 로고
    • GRID-independent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors
    • Pastor, M.; Cruciani, G.; McLay, I.; Pickett, S.; Clementi, S. GRID-independent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors. J. Med. Chem. 2000, 43, 3233-3243.
    • (2000) J. Med. Chem. , vol.43 , pp. 3233-3243
    • Pastor, M.1    Cruciani, G.2    McLay, I.3    Pickett, S.4    Clementi, S.5
  • 47
    • 0029977466 scopus 로고    scopus 로고
    • Comparative molecular field moment analysis (CoMMA)
    • Silverman, B.; Platt, D. Comparative molecular field moment analysis (CoMMA). J. Med. Chem. 1996, 39, 2129-2140.
    • (1996) J. Med. Chem. , vol.39 , pp. 2129-2140
    • Silverman, B.1    Platt, D.2
  • 48
    • 33947485697 scopus 로고
    • A mathematical contribution to structure -activity studies
    • Free, S.; Wilson, J. A mathematical contribution to structure -activity studies. J. Med. Chem. 1964, 7, 395-399.
    • (1964) J. Med. Chem. , vol.7 , pp. 395-399
    • Free, S.1    Wilson, J.2
  • 49
    • 0348209074 scopus 로고    scopus 로고
    • FLUFF-BALL a template-based grid-independent superposition and QSAR technique: Validation using a benchmark steroid data set
    • Korhonen, S. P.; Tuppurainen, K.; Laatikainen, R.; Peräkyla, M. FLUFF-BALL A template-based grid-independent superposition and QSAR technique: Validation using a benchmark steroid data set. J. Chem. Inf. Comput. Sci. 2003, 43, 1780-1793.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 1780-1793
    • Korhonen, S.P.1    Tuppurainen, K.2    Laatikainen, R.3    Peräkyla, M.4
  • 50
    • 0027930292 scopus 로고
    • Compass: Predicting biological activities from molecular surface properties. Performance comparison on a steroid benchmark
    • Jain, A,; Koile, K.; Champan, D. Compass: Predicting biological activities from molecular surface properties. Performance comparison on a steroid benchmark. J. Med. Chem. 1994, 37, 2315-2327.
    • (1994) J. Med. Chem. , vol.37 , pp. 2315-2327
    • Jain, A.1    Koile, K.2    Champan, D.3
  • 51
    • 0033623964 scopus 로고    scopus 로고
    • The comparative molecular surface analysis (CoMSA): A novel tool for molecular design
    • Polanski, J.; Walczak, B. The comparative molecular surface analysis (CoMSA): A novel tool for molecular design. Comput. Chem. 2000, 24, 615-625.
    • (2000) Comput. Chem. , vol.24 , pp. 615-625
    • Polanski, J.1    Walczak, B.2
  • 52
    • 4043144227 scopus 로고    scopus 로고
    • The grid formalism for the comparative molecular surface analysis: Application to the CoMFA benchmark steroids, azo dyes and HEPT derivatives
    • Polanski, J.; Gieleciak, R.; Magdziarz, T.; Bak, A. The grid formalism for the comparative molecular surface analysis: Application to the CoMFA benchmark steroids, azo dyes and HEPT derivatives. J. Chem. Inf. Comput. Sci. 2004, 44, 1423-1435.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1423-1435
    • Polanski, J.1    Gieleciak, R.2    Magdziarz, T.3    Bak, A.4
  • 53
    • 12444330313 scopus 로고    scopus 로고
    • Self-organizing neural network for modeling robust 3D and 4D QSAR: Application to dihydrofolate reductase inhibitors
    • Polanski, J.; Bak, A.; Gieleciak, R.; Magdziarz, T. Self-organizing neural network for modeling robust 3D and 4D QSAR: Application to dihydrofolate reductase inhibitors. Molecules 2004, 9, 1148-1159.
    • (2004) Molecules , vol.9 , pp. 1148-1159
    • Polanski, J.1    Bak, A.2    Gieleciak, R.3    Magdziarz, T.4
  • 56
    • 0000583538 scopus 로고
    • Representation of molecular electrostatic potentials by topological feature maps
    • Gasteiger, J.; Li, X.; Rudolph, C.; Sadowski, J.; Zupan, J. Representation of molecular electrostatic potentials by topological feature maps. J. Am. Chem. Soc. 1994, 116, 4608-4620.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 4608-4620
    • Gasteiger, J.1    Li, X.2    Rudolph, C.3    Sadowski, J.4    Zupan, J.5
  • 58
    • 0343027776 scopus 로고    scopus 로고
    • The comparison of molecular surfaces by neural networks and its application to quantitative structure activity studies
    • Polanski, J.; Gasteiger, J.; Wagener, M.; Sadowski, J. The comparison of molecular surfaces by neural networks and its application to quantitative structure activity studies. Quant. Struct.-Act. Relat. 1998, 17, 27-36.
    • (1998) Quant. Struct.-act. Relat. , vol.17 , pp. 27-36
    • Polanski, J.1    Gasteiger, J.2    Wagener, M.3    Sadowski, J.4
  • 59
    • 0030339936 scopus 로고    scopus 로고
    • The comparison of geometric and electronic properties of molecular surfaces by neural networks: Applications to the analysis of corticosteroid binding globulin activity of steroids
    • Anzali, S.; Barnickel, G.; Krug, M.; Sadowski, J.; Wagener, M.; Gasteiger, J.; Polanski, J. The comparison of geometric and electronic properties of molecular surfaces by neural networks: Applications to the analysis of corticosteroid binding globulin activity of steroids. J. Comput-Aided Mol. Des. 1996, 10, 521-534.
    • (1996) J. Comput-aided Mol. Des. , vol.10 , pp. 521-534
    • Anzali, S.1    Barnickel, G.2    Krug, M.3    Sadowski, J.4    Wagener, M.5    Gasteiger, J.6    Polanski, J.7
  • 60
    • 0032488450 scopus 로고    scopus 로고
    • Endothelin antagonists: Search for surrogates of methylendioxyphenyl by means of a Kohonen neural network
    • Anzali, S.; Maderski, W.; Osswald, M.; Dorsch, D., Endothelin antagonists: Search for surrogates of methylendioxyphenyl by means of a Kohonen neural network. Bioorg. Med. Chem. Lett. 1998, 8, 11-16.
    • (1998) Bioorg. Med. Chem. Lett. , vol.8 , pp. 11-16
    • Anzali, S.1    Maderski, W.2    Osswald, M.3    Dorsch, D.4
  • 61
    • 0034520869 scopus 로고    scopus 로고
    • Self-organizing neural networks for screening and development of novel artificial sweetener candidates
    • Polanski, J.; Gasteiger, J.; Jarzembek, K. Self-organizing neural networks for screening and development of novel artificial sweetener candidates. Comb. Chem. High Throughput Screening 2000, 3, 481-495.
    • (2000) Comb. Chem. High Throughput Screening , vol.3 , pp. 481-495
    • Polanski, J.1    Gasteiger, J.2    Jarzembek, K.3
  • 62
    • 0029239672 scopus 로고
    • Self-organizing maps and molecular similarity
    • Barlow, T. Self-organizing maps and molecular similarity. J. Mol. Graphics 1995, 13, 24-27.
    • (1995) J. Mol. Graphics , vol.13 , pp. 24-27
    • Barlow, T.1
  • 63
  • 65
    • 0036871318 scopus 로고    scopus 로고
    • The comparative molecular surface analysis (CoMSA). A novel efficient technique for drug design
    • Polanski, J.; Gieleciak, R.; Bak, A.; Jarzembek, K.; Wyszomirski, M. The comparative molecular surface analysis (CoMSA). A novel efficient technique for drug design. Acta Pol. Pharm. 2002, 59, 459-461.
    • (2002) Acta Pol. Pharm. , vol.59 , pp. 459-461
    • Polanski, J.1    Gieleciak, R.2    Bak, A.3    Jarzembek, K.4    Wyszomirski, M.5
  • 67
    • 0142246536 scopus 로고    scopus 로고
    • 3D-QSAR study of antifungal N-myristoyltra transferase inhibitors by comparative molecular surface analysis
    • Hasegawa, K.; Morikami, K.; Shiratori, Y.; Ohtsuka, T.; Aoki, Y.; Shimma, N. 3D-QSAR study of antifungal N-myristoyltra transferase inhibitors by comparative molecular surface analysis. Chemom. Intell. Lab. Syst. 2003, 69, 51-59.
    • (2003) Chemom. Intell. Lab. Syst. , vol.69 , pp. 51-59
    • Hasegawa, K.1    Morikami, K.2    Shiratori, Y.3    Ohtsuka, T.4    Aoki, Y.5    Shimma, N.6
  • 68
    • 0036827270 scopus 로고    scopus 로고
    • New molecular surface-based 3D-QSAR metod using Kohonen neural network and 3-way PLS
    • Hasegawa, K.; Matsuoka, S.; Arakawa, M.; Funatsu, K. New molecular surface-based 3D-QSAR metod using Kohonen neural network and 3-way PLS. Comput. Chem. 2002, 26, 583-589.
    • (2002) Comput. Chem. , vol.26 , pp. 583-589
    • Hasegawa, K.1    Matsuoka, S.2    Arakawa, M.3    Funatsu, K.4
  • 69
    • 0004866509 scopus 로고    scopus 로고
    • The impact of QSAR and CADD methods in drug discovery
    • Höltji, H., Sippl, W., Eds.; Prous Science: Barcelona
    • Wermuth, C. The impact of QSAR and CADD methods in drug discovery In Rational approach to drug design; Höltji, H., Sippl, W., Eds.; Prous Science: Barcelona, 2001.
    • (2001) Rational Approach to Drug Design
    • Wermuth, C.1
  • 70
    • 0029655006 scopus 로고
    • 2-guided region selection for comparative molecular field analysis: A simple method to achieve consistent results
    • 2-guided region selection for comparative molecular field analysis: A simple method to achieve consistent results. J. Med. Chem. 1995, 38, 1060-1066.
    • (1995) J. Med. Chem. , vol.38 , pp. 1060-1066
    • Cho, S.1    Tropsha, A.2
  • 72
    • 0037362091 scopus 로고    scopus 로고
    • The comparative molecular surface analysis (CoMSA) with modified uninformative variable elimination PLS (UVE-PLS) method: Application to the steroids binding the aromatase enzyme
    • Polanski, J.; Gieleciak, R. The comparative molecular surface analysis (CoMSA) with modified uninformative variable elimination PLS (UVE-PLS) method: Application to the steroids binding the aromatase enzyme. J. Chem. Inf. Comput. Sci. 2003, 43, 656-666.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 656-666
    • Polanski, J.1    Gieleciak, R.2
  • 73
    • 0043235843 scopus 로고    scopus 로고
    • Self-organizing neural networks for pharmacophore mapping
    • Polanski, J. Self-organizing neural networks for pharmacophore mapping. Adv. Drug Deliv. Rev. 2003, 55, 1149-1162.
    • (2003) Adv. Drug Deliv. Rev. , vol.55 , pp. 1149-1162
    • Polanski, J.1
  • 74
    • 26944432634 scopus 로고    scopus 로고
    • Modeling robust QSAR 1: Coding molecules in 3D QSAR - From a point to surface sectors and molecular volumes
    • Gieleciak, R.; Magdziarz, T.; Bak, A.; Polanski, J. Modeling robust QSAR 1: Coding molecules in 3D QSAR - from a point to surface sectors and molecular volumes. J. Chem. Inf. Model. 2005, 45, 1447-1455.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 1447-1455
    • Gieleciak, R.1    Magdziarz, T.2    Bak, A.3    Polanski, J.4
  • 77
    • 0035146602 scopus 로고    scopus 로고
    • A search for sources of drug resistance by the 4D-QSAR analysis of a set of antimalarial dihydrofolate reductase inhibitors
    • Santos-Filho, O.; Hopfinger, A. A search for sources of drug resistance by the 4D-QSAR analysis of a set of antimalarial dihydrofolate reductase inhibitors. J. Comput-Aided Mol. Des. 2001, 15, 1-12.
    • (2001) J. Comput-Aided Mol. Des. , vol.15 , pp. 1-12
    • Santos-Filho, O.1    Hopfinger, A.2
  • 78
    • 0035498341 scopus 로고    scopus 로고
    • 4D-QSAR analysis of a set of ecdysteroids and a comparison to CoMFA modeling
    • Ravi, M.; Hopfinger, A.; Hormann, R.; Dinan, L. 4D-QSAR analysis of a set of ecdysteroids and a comparison to CoMFA modeling. J. Chem. Inf. Comput. Sci. 2001, 41, 1587-1604.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1587-1604
    • Ravi, M.1    Hopfinger, A.2    Hormann, R.3    Dinan, L.4
  • 81
  • 82
    • 27744502081 scopus 로고    scopus 로고
    • The 4D-QSAR study on anti-HIV HEPT analogues
    • Bak, A.; Polanski, J. The 4D-QSAR study on anti-HIV HEPT analogues. Bioorg. Med. Chem. 2006, 14, 273-279.
    • (2006) Bioorg. Med. Chem. , vol.14 , pp. 273-279
    • Bak, A.1    Polanski, J.2
  • 83
    • 0031449527 scopus 로고    scopus 로고
    • A 3D-QSAR study of a series of HEPT analogues: The influence of conformational mobility on HIV-1 reverse transcriptase inhibition
    • Kireev, D.; Chrétien, J.; Grierson, D.; Monneret, C. A 3D-QSAR study of a series of HEPT analogues: The influence of conformational mobility on HIV-1 reverse transcriptase inhibition. J. Med. Chem. 1997, 40, 4257-4264.
    • (1997) J. Med. Chem. , vol.40 , pp. 4257-4264
    • Kireev, D.1    Chrétien, J.2    Grierson, D.3    Monneret, C.4
  • 84
    • 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
    • Jalali-Heravi, M.; Parastar, F. 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. 2000, 40, 147-154.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 147-154
    • Jalali-Heravi, M.1    Parastar, F.2
  • 85
    • 0842304437 scopus 로고    scopus 로고
    • Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors
    • Murcia, M.; Ortiz, A. Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors. J. Med. Chem. 2004, 47, 805-820.
    • (2004) J. Med. Chem. , vol.47 , pp. 805-820
    • Murcia, M.1    Ortiz, A.2
  • 86
    • 0037168045 scopus 로고    scopus 로고
    • Comparative binding energy (COMBINE) analysis of OppA-peptide complexes to relate structure to binding thermodynamics
    • Wang, T.; Wade, R. Comparative binding energy (COMBINE) analysis of OppA-peptide complexes to relate structure to binding thermodynamics. J. Med. Chem. 2002, 45, 4828-4837.
    • (2002) J. Med. Chem. , vol.45 , pp. 4828-4837
    • Wang, T.1    Wade, R.2
  • 87
    • 12144290584 scopus 로고    scopus 로고
    • Chemometrical identification of mutations in HIV-1 reverse transcriptase conferring resistance or enhanced sensitivity to arylsulfonylbenzonitriles
    • Rodriguez-Barrios, F.; Gago, F. Chemometrical identification of mutations in HIV-1 reverse transcriptase conferring resistance or enhanced sensitivity to arylsulfonylbenzonitriles. J. Am. Chem. Soc. 2004, 126, 2718-2719.
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 2718-2719
    • Rodriguez-Barrios, F.1    Gago, F.2
  • 88
    • 33845809186 scopus 로고    scopus 로고
    • Protein crystallography and drug discovery
    • Wermuth, C. G., Ed.; Academic Press
    • Rondeau, J. M.; Schreuder, H. Protein Crystallography and Drug Discovery, In The Practice of Medicinal Chemistry; Wermuth, C. G., Ed.; Academic Press: 2003; pp 417-443.
    • (2003) The Practice of Medicinal Chemistry , pp. 417-443
    • Rondeau, J.M.1    Schreuder, H.2


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