메뉴 건너뛰기




Volumn 105, Issue 6, 2009, Pages 26-32

Predictive modeling in catalysis - from dream to reality

Author keywords

[No Author keywords available]

Indexed keywords


EID: 67650806151     PISSN: 03607275     EISSN: None     Source Type: Trade Journal    
DOI: None     Document Type: Article
Times cited : (12)

References (43)
  • 3
    • 67650905981 scopus 로고    scopus 로고
    • Tranter, R. L., Design and Analysis in Chemical Research, CRC Press, Sheffield, U. K. (2000).
    • Tranter, R. L., "Design and Analysis in Chemical Research", CRC Press, Sheffield, U. K. (2000).
  • 4
    • 0022040955 scopus 로고
    • Organocobalt Compounds in Pyridine Synmeses - An Example for Structure-Activity Relations in Homogeneous Catalysis
    • Bönnemann, H., "Organocobalt Compounds in Pyridine Synmeses - An Example for Structure-Activity Relations in Homogeneous Catalysis", Angew. Chem. Int. Ed. Engl., 24, pp. 248-262 (1985).
    • (1985) Angew. Chem. Int. Ed. Engl , vol.24 , pp. 248-262
    • Bönnemann, H.1
  • 5
    • 0242669328 scopus 로고    scopus 로고
    • A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites
    • Cooney, K. D., et al., "A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites", J. Am. Chem. Soc, 125, pp. 4318-4324 (2003).
    • (2003) J. Am. Chem. Soc , vol.125 , pp. 4318-4324
    • Cooney, K.D.1
  • 6
    • 33749594211 scopus 로고    scopus 로고
    • In Silico Design in Homogeneous Catalysis Using Descriptor Modeling
    • Burello, E., and G. Rothenberg, "In Silico Design in Homogeneous Catalysis Using Descriptor Modeling", Int. J. Mol Sci., 7, pp. 375-404 (2006).
    • (2006) Int. J. Mol Sci , vol.7 , pp. 375-404
    • Burello, E.1    Rothenberg, G.2
  • 7
    • 0003677229 scopus 로고    scopus 로고
    • Springer Verlag, New York, NY
    • Diestel, R., "Graph Theory", Springer Verlag, New York, NY (2000).
    • (2000) Graph Theory
    • Diestel, R.1
  • 8
    • 29144455068 scopus 로고    scopus 로고
    • Topological Mapping of Bidentate Ligands: A Fast Approach for Screening Homogeneous Catalysts
    • Burello, E., and G. Rothenberg, "Topological Mapping of Bidentate Ligands: A Fast Approach for Screening Homogeneous Catalysts", Adv. Synth. Catal, 347, pp. 1969-1977 (2005).
    • (2005) Adv. Synth. Catal , vol.347 , pp. 1969-1977
    • Burello, E.1    Rothenberg, G.2
  • 9
    • 0009746572 scopus 로고
    • Gold Catalysts Prepared by Coprecipitation for Low-Temperature Oxidation of Hydrogen and of Carbon Monoxide
    • Haruta, M., et al., "Gold Catalysts Prepared by Coprecipitation for Low-Temperature Oxidation of Hydrogen and of Carbon Monoxide", J. Catal, 115, pp. 301-309 (1989).
    • (1989) J. Catal , vol.115 , pp. 301-309
    • Haruta, M.1
  • 10
    • 33645108430 scopus 로고    scopus 로고
    • Clean Diesel Power Via Microwave Susceptible Oxidation Catalysts
    • Beckers, J., et al., "Clean Diesel Power Via Microwave Susceptible Oxidation Catalysts", Chem. Phys. Chem., 7, pp. 747-755 (2006).
    • (2006) Chem. Phys. Chem , vol.7 , pp. 747-755
    • Beckers, J.1
  • 11
    • 0242551216 scopus 로고    scopus 로고
    • How to Design Diverse Libraries of Solid Catalysts
    • Klanner, C, et al., "How to Design Diverse Libraries of Solid Catalysts", QSAR Comb. Sci., 22, pp. 729-736 (2003).
    • (2003) QSAR Comb. Sci , vol.22 , pp. 729-736
    • Klanner, C.1
  • 12
    • 16444367472 scopus 로고    scopus 로고
    • Design of Discovery Libraries for Solids Based on QSAR Models
    • Farrusseng, D., et al., "Design of Discovery Libraries for Solids Based on QSAR Models", QSAR Comb. Sci., 24, pp. 78-93 (2005).
    • (2005) QSAR Comb. Sci , vol.24 , pp. 78-93
    • Farrusseng, D.1
  • 13
    • 0038487623 scopus 로고    scopus 로고
    • Feedforward Neural Networks in Catalysis. A Tool for the Approximation of the Dependency of Yield on Catalyst Composition, and for Knowledge Extraction
    • Holena, M., and M. Baerns, "Feedforward Neural Networks in Catalysis. A Tool for the Approximation of the Dependency of Yield on Catalyst Composition, and for Knowledge Extraction", Catalysis Today, 81, pp. 485-494 (2003).
    • (2003) Catalysis Today , vol.81 , pp. 485-494
    • Holena, M.1    Baerns, M.2
  • 14
    • 9644259139 scopus 로고    scopus 로고
    • Using Artificial Neural Networks to Boost High-Throughput Discovery in Heterogeneous Catalysis
    • Baumes, L., et al., "Using Artificial Neural Networks to Boost High-Throughput Discovery in Heterogeneous Catalysis", QSAR Comb. Sci., 23, pp. 767-778 (2004).
    • (2004) QSAR Comb. Sci , vol.23 , pp. 767-778
    • Baumes, L.1
  • 15
    • 7244231197 scopus 로고    scopus 로고
    • The Development of Descriptors for Solids: Teaching "Catalytic Intuition" To a Computer
    • Klanner, C, et al., "The Development of Descriptors for Solids: Teaching "Catalytic Intuition" To a Computer", Angew. Chem. Int. ed., 43, pp. 5347-5349 (2004).
    • (2004) Angew. Chem. Int. ed , vol.43 , pp. 5347-5349
    • Klanner, C.1
  • 16
    • 50849100702 scopus 로고    scopus 로고
    • Predictive Modeling of Electrocatalyst Structure Based on Structure-to-Property Correlations of X-Ray Photoelectron Spectroscopic and Electrochemical Measurements
    • Artyushkova, K., et al., "Predictive Modeling of Electrocatalyst Structure Based on Structure-to-Property Correlations of X-Ray Photoelectron Spectroscopic and Electrochemical Measurements", Langmuir, 24, pp. 9082-9088 (2008).
    • (2008) Langmuir , vol.24 , pp. 9082-9088
    • Artyushkova, K.1
  • 17
    • 0037112684 scopus 로고    scopus 로고
    • Application of Artificial Neural Networks to Combinatorial Catalysis: Modeling and Predicting ODHE Catalysts
    • Corma, A., et at., "Application of Artificial Neural Networks to Combinatorial Catalysis: Modeling and Predicting ODHE Catalysts", Chem. Phys. Chem., 3, pp. 939-945 (2002).
    • (2002) Chem. Phys. Chem , vol.3 , pp. 939-945
    • Corma, A.1    et at2
  • 18
    • 33846807662 scopus 로고    scopus 로고
    • Soft Computing Techniques Applied to Combinatorial Catalysis: A New Approach for the Discovery and Optimization of Catalytic Materials
    • Serra, J. M., et al., "Soft Computing Techniques Applied to Combinatorial Catalysis: A New Approach for the Discovery and Optimization of Catalytic Materials", QSAR Comb. Sci., 26, pp. 11-26 (2007).
    • (2007) QSAR Comb. Sci , vol.26 , pp. 11-26
    • Serra, J.M.1
  • 19
    • 0035843136 scopus 로고    scopus 로고
    • Combinatorial and Computational Challenges for Biocatalyst Design
    • Arnold, F. H., "Combinatorial and Computational Challenges for Biocatalyst Design", Nature, 409, pp. 253-257 (2001).
    • (2001) Nature , vol.409 , pp. 253-257
    • Arnold, F.H.1
  • 20
    • 33645781503 scopus 로고    scopus 로고
    • Directed Evolution Strategies for Improved Enzymatic Performance
    • Edward, G. H., and A. D. Paul, "Directed Evolution Strategies for Improved Enzymatic Performance", Microb. Cell Fact., 4, p. 29 (2005).
    • (2005) Microb. Cell Fact , vol.4 , pp. 29
    • Edward, G.H.1    Paul, A.D.2
  • 21
    • 0037059061 scopus 로고    scopus 로고
    • Combining Computational and Experimental Screening for Rapid Optimization of Protein Properties
    • Hayes, R. J., et al., "Combining Computational and Experimental Screening for Rapid Optimization of Protein Properties", Proc. Natl. Acad. Sci. USA, 99, pp. 15926-15931 (2002).
    • (2002) Proc. Natl. Acad. Sci. USA , vol.99 , pp. 15926-15931
    • Hayes, R.J.1
  • 22
    • 0035807809 scopus 로고    scopus 로고
    • Enzyme-Like Proteins by Computational Design
    • Bolon, D. N., and S. L. Mayo, "Enzyme-Like Proteins by Computational Design", Proc. Natl Acad. Sci. USA, 98, pp. 14274-14279 (2001).
    • (2001) Proc. Natl Acad. Sci. USA , vol.98 , pp. 14274-14279
    • Bolon, D.N.1    Mayo, S.L.2
  • 23
    • 3042655537 scopus 로고    scopus 로고
    • Computational Design of a Biologically Active Enzyme
    • Dwyer, M. A., et al., "Computational Design of a Biologically Active Enzyme", Science, 304, pp. 1967-1971 (2004).
    • (2004) Science , vol.304 , pp. 1967-1971
    • Dwyer, M.A.1
  • 24
    • 18844410540 scopus 로고    scopus 로고
    • Computationally Designed Variants of Escherichia Coli Chorismate Mutase Show Altered Catalytic: Activity
    • Lassila, J. K., et al, "Computationally Designed Variants of Escherichia Coli Chorismate Mutase Show Altered Catalytic: Activity", PEDS, 18, pp. 161-163 (2005).
    • (2005) PEDS , vol.18 , pp. 161-163
    • Lassila, J.K.1
  • 25
    • 18244373419 scopus 로고    scopus 로고
    • Computational Thermostabilization of an Enzyme
    • Korkegian, A., et al, "Computational Thermostabilization of an Enzyme", Science, 308, pp. 857-860 (2005).
    • (2005) Science , vol.308 , pp. 857-860
    • Korkegian, A.1
  • 26
    • 0033749212 scopus 로고    scopus 로고
    • Classification and Regression Trees: A Powerful yet Simple Technique for Ecological Data Analysis
    • Death, G., and K. E. Fabricius, "Classification and Regression Trees: A Powerful yet Simple Technique for Ecological Data Analysis", Ecology, 81, pp. 3178-3192 (2000).
    • (2000) Ecology , vol.81 , pp. 3178-3192
    • Death, G.1    Fabricius, K.E.2
  • 27
    • 0002980086 scopus 로고
    • Learning Classification Trees
    • Buntine, W., "Learning Classification Trees", Stat. Comp., 2, pp. 63-73 (1992).
    • (1992) Stat. Comp , vol.2 , pp. 63-73
    • Buntine, W.1
  • 28
    • 4043137356 scopus 로고    scopus 로고
    • A Tutorial on Support Vector Regression
    • Smola, A. J., and B. Schölkopf, "A Tutorial on Support Vector Regression", Stat. Comp., 14, pp. 199-222 (2004).
    • (2004) Stat. Comp , vol.14 , pp. 199-222
    • Smola, A.J.1    Schölkopf, B.2
  • 30
    • 0041633683 scopus 로고    scopus 로고
    • Can Artificial Neural Networks Help the Experimentation in Catalysis
    • Serra, J. M., et al, "Can Artificial Neural Networks Help the Experimentation in Catalysis", Catalysis Today, 81, pp. 393-403 (2003).
    • (2003) Catalysis Today , vol.81 , pp. 393-403
    • Serra, J.M.1
  • 31
    • 0034564603 scopus 로고    scopus 로고
    • Artificial Neural Networks Fundamentals, Computing, Design, and Application
    • Basheer, I. A., and M. Hajmeer, "Artificial Neural Networks Fundamentals, Computing, Design, and Application", J. Microbiol Metk, 43, pp. 3-31 (2000).
    • (2000) J. Microbiol Metk , vol.43 , pp. 3-31
    • Basheer, I.A.1    Hajmeer, M.2
  • 33
    • 11144325691 scopus 로고
    • Partial Least-Squares Regression: A Tutorial
    • Geladi, P., and B. R. Kowalski, "Partial Least-Squares Regression: A Tutorial", Anal Chim. Acta, 185, pp. 1-17 (1986).
    • (1986) Anal Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.R.2
  • 34
    • 45949123735 scopus 로고
    • Principal Component Analysis
    • Wold, S., et al, "Principal Component Analysis", Chemom. Intell Lab. Syst., 2, pp. 37-52 (1987).
    • (1987) Chemom. Intell Lab. Syst , vol.2 , pp. 37-52
    • Wold, S.1
  • 35
    • 20044372013 scopus 로고    scopus 로고
    • Ligand Descriptor Analysis in Nickel-Catalysed Hydrocyanation: A Combined Experimental and Theoretical Study
    • Burello, E., et al., "Ligand Descriptor Analysis in Nickel-Catalysed Hydrocyanation: A Combined Experimental and Theoretical Study", Adv. Synth. Catal, 347, pp. 803-810 (2005).
    • (2005) Adv. Synth. Catal , vol.347 , pp. 803-810
    • Burello, E.1
  • 36
    • 55049104808 scopus 로고    scopus 로고
    • Selective Hydrogen Oxidation Catalysts Via Genetic Algorithms
    • Beckers, J., et al., "Selective Hydrogen Oxidation Catalysts Via Genetic Algorithms", Adv. Synth. Catal, 350, pp. 2237-2249 (2008).
    • (2008) Adv. Synth. Catal , vol.350 , pp. 2237-2249
    • Beckers, J.1
  • 37
    • 34548091283 scopus 로고    scopus 로고
    • Combinatorial and High-Throughput Materials Science
    • Maier, W. R., et al., "Combinatorial and High-Throughput Materials Science", Angew. Chem. Int. ed., 46, pp. 6016-6067 (2007).
    • (2007) Angew. Chem. Int. ed , vol.46 , pp. 6016-6067
    • Maier, W.R.1
  • 38
    • 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., et al., "The Importance of Being Earnest: Validation Is the Absolute Essential for Successful Application and Interpretation of QSPR Models", QSAR Comb. Sci., 22, pp. 69-77 (2003).
    • (2003) QSAR Comb. Sci , vol.22 , pp. 69-77
    • Tropsha, A.1
  • 40
    • 0034578786 scopus 로고    scopus 로고
    • The Bootstrap: A Tutorial
    • Wehrens, R., et al, "The Bootstrap: A Tutorial", Chemom. Intell. Lab. Syst., 54, pp. 35-52 (2000).
    • (2000) Chemom. Intell. Lab. Syst , vol.54 , pp. 35-52
    • Wehrens, R.1
  • 41
    • 0042355453 scopus 로고    scopus 로고
    • Rational Selection of Training and Test Sets for the Development of Validated QSAR Models
    • Golbraikh, A., et al, "Rational Selection of Training and Test Sets for the Development of Validated QSAR Models", J. Computer-Aided Molec. Design, 17, pp. 241-253 (2003).
    • (2003) J. Computer-Aided Molec. Design , vol.17 , pp. 241-253
    • Golbraikh, A.1
  • 42
    • 33644594632 scopus 로고    scopus 로고
    • Design and Assembly of Virtual Homogeneous Catalyst Libraries - Towards in Silico Catalyst Optimization
    • Hageman, J. A., et al, "Design and Assembly of Virtual Homogeneous Catalyst Libraries - Towards in Silico Catalyst Optimization", Adv. Synth. Catal., 348, pp. 361-369 (2006).
    • (2006) Adv. Synth. Catal , vol.348 , pp. 361-369
    • Hageman, J.A.1
  • 43
    • 60849111404 scopus 로고    scopus 로고
    • Backbone Diversity Analysis in Catalyst Design
    • Maldonado, A. G., et al, "Backbone Diversity Analysis in Catalyst Design", Adv. Synth. Catal, 351, pp. 387-396 (2009).
    • (2009) Adv. Synth. Catal , vol.351 , pp. 387-396
    • Maldonado, A.G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.