Synthon Model of Organic Chemistry and Synthesis Design

1. Front Matter

   Pages N2-VI

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2. Introduction

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 1-3

3. The Molecular Graphs

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 4-43

4. S-Graphs and Synthons

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 44-72

5. The Applied Synthon Model

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 73-85

6. Mathematical Model of Synthon Reactions

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 86-136

7. The Synthon Model and Organic Synthesis

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 137-197

8. Conclusions

   • J. Koča, M. Kratochvíl, L. Matyska, V. Kvasnička, J. Pospíchal

   Pages 198-199

9. Back Matter

   Pages 200-209

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One of the most interesting fields of mathematically oriented chemical research is the so-called computer-assisted organic synthesis design. These lecture notes elaborate the mathematical model of organic chemistry, which offers formal concepts for unambiguous description of computer algorithms for organic synthesis design including retrosynthesis and reaction mechanisms. All definitions and theorems are supplemented by many illustrative examples. The model is closely related to the course of thinking of organic chemists. These notes will be useful for all theoretically oriented organic chemists who are interested in mathematical modelling of organic chemistry and computer-assisted organic synthesis design.

• organic chemistry
• organic synthesis
• synthesis

• Department of Organic Chemistry, J.E. Purkyně University, Brno, Czechoslovakia

  J. Koča

• Research Institute of Pure Chemicals, Lachema, Brno, Czechoslovakia

  M. Kratochvíl, L. Matyska

• Department of Mathematics, Slovak Technical University, Bratislava, Czechoslovakia

  V. Kvasnička, J. Pospíchal

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