PL EN


Preferences help
enabled [disable] Abstract
Number of results
Journal
2004 | 2 | 4 | 598-616
Article title

The application of the CSB to the prediction of single step reactions and reaction pathways

Content
Title variants
Languages of publication
EN
Abstracts
EN
Applications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of solutions.
Publisher

Journal
Year
Volume
2
Issue
4
Pages
598-616
Physical description
Dates
published
1 - 12 - 2004
online
1 - 12 - 2004
Contributors
  • Department of Physical Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041, Rzeszów, Poland, gnowak@prz.edu.pl
author
  • Department of Computer Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041, Rzeszów, Poland, gfic@prz.edu.pl
References
  • [1] E.J. Corey and W.T. Wipke: “Computer-Assisted Design of Complex OrganicSyntheses”, Science, Vol. 166, (1969),pp. 178–192. http://dx.doi.org/10.1126/science.166.3902.178[Crossref]
  • [2] M. Bersohn: “Automatic Problem Solving Applied to Synthetic Chemistry”, Bull. Chem. Soc. Jap., Vol. 45, (1972),pp. 1897–1903. http://dx.doi.org/10.1246/bcsj.45.1897[Crossref]
  • [3] K.K. Agarwal, D.L. Larsen and H.L. Gelernter: “Application of Chemical Tranforms in SYNCHEM2, a Computer Program for Organic Synthesis Route Discovery”, Comput. Chem., Vol. 2, (1978),pp. 75–84. http://dx.doi.org/10.1016/0097-8485(78)87005-3[Crossref]
  • [4] R. Barone, M. Chanon and M.L. Contreras: “Microcomputers and Organic Synthesis. Application of an Interactive Program to the Photochemical Synthesis of Pheromones”, Nouv. J. Chim., Vol. 8, (1984),pp. 311–315.
  • [5] J. Dugundji and I. Ugi: “An Algebraic Model of Constitutional Chemistry as a Basis for Chemical Computer Programs”, Top. Curr. Chem., Vol. 39, (1973),pp. 19–64.
  • [6] J.B. Hendrickson: “Systematic Synthesis Design. IV. Numerical Codification of Construction Reactions”, J. Am. Chem. Soc., Vol. 97, (1975),pp. 5784–5800. http://dx.doi.org/10.1021/ja00853a023[Crossref]
  • [7] J. Koca: “A Mathematical Model of Realistic Constitutional Chemistry. A Synthon Approach. II. The Model and Organic Synthesis,” J. Math. Chem., Vol. 3, (1989),pp. 91–115. http://dx.doi.org/10.1007/BF01171886[Crossref]
  • [8] W.D. Ihlenfeldt and J. Gasteiger: “Computer-Assisted Planning of Organic Syntheses: the Second Generation of Programs”, Angew. Chem. Int. Ed. Engl. Vol. 34, (1995), pp. 2613–2633. http://dx.doi.org/10.1002/anie.199526131[Crossref]
  • [9] G. Fic and G. Nowak: “The CSB Approach to Prediction of the Course of Chemical Reactions”, Chemom. Intell. Lab. Syst. (2003, send).
  • [10] R. Höllering, J. Gasteiger, L. Steinhauer, K.P. Schulz and A. Herwig: “Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis”, J. Chem. Comput. Sci., Vol. 40, (1999),pp. 482–494. http://dx.doi.org/10.1021/ci990433p[Crossref]
  • [11] G. Fic and G. Nowak: “Extended Concept of Reaction Generators in an Organic Reaction Prediction System CSB”, Comput. Chem., Vol. 22, (1998),pp. 141–146. http://dx.doi.org/10.1016/S0097-8485(97)00048-X[Crossref]
  • [12] G. Nowak and G. Fic: “Implementation of Commonsense Reasoning in Organic Reaction Prediction System CSB”, Comput. Chem., Vol. 22, (1998),pp. 147–152. http://dx.doi.org/10.1016/S0097-8485(97)00047-8[Crossref]
  • [13] G. Fic and G. Nowak: “Implementation of similarity model in the CSB system for chemical reaction prediction”, Comput. Chem., Vol. 25, (2001),pp. 177–186. http://dx.doi.org/10.1016/S0097-8485(00)00079-6[Crossref]
  • [14] C.O. Kappe: “ 100 Years of the Biginelli Dihydropyrimidine Synthesis”, Tetrahedron, Vol. 49, (1993),pp. 6937–6963. http://dx.doi.org/10.1016/S0040-4020(01)87971-0[Crossref]
  • [15] C.O. Kappe: “Recent Advances in the Biginelli Dihydropyrimidine Synthesis. New Tricks from an Old Dog”, Acc. Chem. Res., Vol., 33, (2000),pp. 879–888. http://dx.doi.org/10.1021/ar000048h[Crossref]
  • [16] C.O. Kappe, D. Kumar and R.S. Varma: “Microwave-Assisted High-Speed Parallel Synthesis of 4-Aryl-3,4-dihydropyrimidin-2(1H)-ones using a Solventless Biginelli Condensation Protocol”, Synthesis, Vol. 10, (1999), pp. 1799–1803. http://dx.doi.org/10.1055/s-1999-3592
  • [17] F.S. Falsone and C.O. Kappe: “The Biginelli dihydropyrimidone synthesis using polyphosphate ester as a mild and efficient cyclocondensation/dehydration reagent”, ARKIVOC, Vol. 2(ii), (2001), pp. 122–134; http://www.arkat-usa.org/ark/journal/2001/Sauter/FS-155F/155.asp url http://www.arkat-usa.org/ark/journal/2001/Sauter/FS-155F/FS-155F.pdf [Crossref]
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_BF02482724
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.