Database mining using soft computing techniques. An integrated neural network - fuzzy logic - genetic algorithm approach

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 2, 2001, Pages 281-287

  Cundari, Thomas R ^a   Russo, Marco ^b  

^a University of Memphis   (United States)

^b UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPETITIVE LEARNING; SOFT COMPUTING;

CHEMICAL ANALYSIS; CHEMICAL BONDS; COMPUTATION THEORY; CORRELATION METHODS; DATABASE SYSTEMS; FUZZY SETS; GENETIC ALGORITHMS; INFERENCE ENGINES; NEURAL NETWORKS; TRANSITION METAL ALLOYS;

DATA MINING;

EID: 0035271765     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0000068     Document Type: Article

References (13)

1. For a representative assortment of structural database analyses in transition metal chemistry see the following papers and the references cited therein. (a) Orpen, A. G. Structural Systematics in Molecular Inorganic Chemistry. Chem. Soc. Rev. 1993, 191-197. (b) Orpen, A. G. Structural Systematics. 6. Apparent Flexibility of Metal Complexes in Crystals. Martin, A. J. Am. Chem: Soc. 1996, 118, 1464-1470, and earlier works in this series, (c) Braga et al. (Braga, D.; Grepioni, F.; Baradha, K.; Desiraju, G. R. Agostic Interactions in Organometallic Compounds. A Cambridge Structural Database Study. J. Chem. Soc., Dalton Trans. 1996, 3925-3930) discuss the use of the CSD to analyze intramolecular, agostic interactions for organo-TM complexes. (d) Trnka, T.; Parkin, G.A Survey of Terminal Chalcogenido Complexes of the Transition Metals: Trends in their Distribution and the Variation of their M=E Bond Lengths. Polyhedron 1997, 16, 1031-1045.
2. For a representative assortment of structural database analyses in transition metal chemistry see the following papers and the references cited therein. (a) Orpen, A. G. Structural Systematics in Molecular Inorganic Chemistry. Chem. Soc. Rev. 1993, 191-197. (b) Orpen, A. G. Structural Systematics. 6. Apparent Flexibility of Metal Complexes in Crystals. Martin, A. J. Am. Chem: Soc. 1996, 118, 1464-1470, and earlier works in this series, (c) Braga et al. (Braga, D.; Grepioni, F.; Baradha, K.; Desiraju, G. R. Agostic Interactions in Organometallic Compounds. A Cambridge Structural Database Study. J. Chem. Soc., Dalton Trans. 1996, 3925-3930) discuss the use of the CSD to analyze intramolecular, agostic interactions for organo-TM complexes. (d) Trnka, T.; Parkin, G.A Survey of Terminal Chalcogenido Complexes of the Transition Metals: Trends in their Distribution and the Variation of their M=E Bond Lengths. Polyhedron 1997, 16, 1031-1045.
3. For a representative assortment of structural database analyses in transition metal chemistry see the following papers and the references cited therein. (a) Orpen, A. G. Structural Systematics in Molecular Inorganic Chemistry. Chem. Soc. Rev. 1993, 191-197. (b) Orpen, A. G. Structural Systematics. 6. Apparent Flexibility of Metal Complexes in Crystals. Martin, A. J. Am. Chem: Soc. 1996, 118, 1464-1470, and earlier works in this series, (c) Braga et al. (Braga, D.; Grepioni, F.; Baradha, K.; Desiraju, G. R. Agostic Interactions in Organometallic Compounds. A Cambridge Structural Database Study. J. Chem. Soc., Dalton Trans. 1996, 3925-3930) discuss the use of the CSD to analyze intramolecular, agostic interactions for organo-TM complexes. (d) Trnka, T.; Parkin, G.A Survey of Terminal Chalcogenido Complexes of the Transition Metals: Trends in their Distribution and the Variation of their M=E Bond Lengths. Polyhedron 1997, 16, 1031-1045.
4. For a representative assortment of structural database analyses in transition metal chemistry see the following papers and the references cited therein. (a) Orpen, A. G. Structural Systematics in Molecular Inorganic Chemistry. Chem. Soc. Rev. 1993, 191-197. (b) Orpen, A. G. Structural Systematics. 6. Apparent Flexibility of Metal Complexes in Crystals. Martin, A. J. Am. Chem: Soc. 1996, 118, 1464-1470, and earlier works in this series, (c) Braga et al. (Braga, D.; Grepioni, F.; Baradha, K.; Desiraju, G. R. Agostic Interactions in Organometallic Compounds. A Cambridge Structural Database Study. J. Chem. Soc., Dalton Trans. 1996, 3925-3930) discuss the use of the CSD to analyze intramolecular, agostic interactions for organo-TM complexes. (d) Trnka, T.; Parkin, G.A Survey of Terminal Chalcogenido Complexes of the Transition Metals: Trends in their Distribution and the Variation of their M=E Bond Lengths. Polyhedron 1997, 16, 1031-1045.
5. For a representative assortment of structural database analyses in transition metal chemistry see the following papers and the references cited therein. (a) Orpen, A. G. Structural Systematics in Molecular Inorganic Chemistry. Chem. Soc. Rev. 1993, 191-197. (b) Orpen, A. G. Structural Systematics. 6. Apparent Flexibility of Metal Complexes in Crystals. Martin, A. J. Am. Chem: Soc. 1996, 118, 1464-1470, and earlier works in this series, (c) Braga et al. (Braga, D.; Grepioni, F.; Baradha, K.; Desiraju, G. R. Agostic Interactions in Organometallic Compounds. A Cambridge Structural Database Study. J. Chem. Soc., Dalton Trans. 1996, 3925-3930) discuss the use of the CSD to analyze intramolecular, agostic interactions for organo-TM complexes. (d) Trnka, T.; Parkin, G.A Survey of Terminal Chalcogenido Complexes of the Transition Metals: Trends in their Distribution and the Variation of their M=E Bond Lengths. Polyhedron 1997, 16, 1031-1045.
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8. Representative applications of combinatorial chemistry (Combinatorial Chemistry: Synthesis and Applications; DeWitt, S. H., Czarnick, A. E., Eds.; American Chemical Society: Washington, D. C., 1997) in catalysis are as follows: Gennari, C.; Ceccarelli, S.; Piarulli, U.; Montalbetti, C. A. G. N.; Jackson, R. F. W. Investigation of a New Family of Chiral Ligands for Enantioselective Catalysis via Parallel Synthesis and High-Throughput Screening. J. Org. Chem. 1998, 63, 5312-5313. Sigman, M. S.; Jacobsen, E. N. Schiff Base Catalysts for the Asymmetric Strecker Reaction Identified and Optimized from Parallel Synthetic Libraries. J. Am. Chem. Soc. 1998, 120, 4901-4902.
9. Representative applications of combinatorial chemistry (Combinatorial Chemistry: Synthesis and Applications; DeWitt, S. H., Czarnick, A. E., Eds.; American Chemical Society: Washington, D. C., 1997) in catalysis are as follows: Gennari, C.; Ceccarelli, S.; Piarulli, U.; Montalbetti, C. A. G. N.; Jackson, R. F. W. Investigation of a New Family of Chiral Ligands for Enantioselective Catalysis via Parallel Synthesis and High-Throughput Screening. J. Org. Chem. 1998, 63, 5312-5313. Sigman, M. S.; Jacobsen, E. N. Schiff Base Catalysts for the Asymmetric Strecker Reaction Identified and Optimized from Parallel Synthetic Libraries. J. Am. Chem. Soc. 1998, 120, 4901-4902.
10. Judson, R. Genetic Algorithms and Their Use in Chemistry. In Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; VCH: New York, 1997; Vol. 10, pp 1-73.
11. (a) Zupan, J.; Gasteiger, J. Neural Networks for Chemists; VCH: Weinheim, Germany, 1993.
12. (b) Sumpter, B. G.; Getino, C.; Noid, D. W. Theory and Applications of Neural Computing in Chemical Science. Annu. Rev. Phys. Chem. 1994, 45, 439-481.
13. Fuzzy Logic in Chemistry; Rouvray, D., Ed.; Academic Press: San Diego, 1997.