Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis

  title={Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis},
  author={Robert H{\"o}llering and Johann Gasteiger and Larissa Steinhauer and Klaus-Peter Schulz and Achim Herwig},
  journal={Journal of chemical information and computer sciences},
  volume={40 2},
Organic reactions can be run under a variety of conditions, from laboratory experiments, through technical processes, to combinatorial chemistry. The scope is further extended when the metabolism of compounds and the reactions in the mass spectrometer are included. We present here several concepts: reactors, phases, and modes, which, together with a kinetic modeling, allow the treatment of such a broad scope of organic reactions. These concepts have been implemented in a knowledge-based system… CONTINUE READING


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Showing 1-10 of 25 references

Knowledge Discovery in Reaction Databases : Landscaping Organic Reactions by a Self - Organizing Neural Network

  • L. Chen, J. Gasteiger
  • J . Am . Chem . Soc .
  • 1997

Computer Assisted Prediction of the Degradation of Chemicals : Hydrolysis of Amides and Benzoylphenylureas

  • J. Gasteiger, U. Hondelmann, P. Ro ̈ se, W. Witzenbichler
  • J . Chem . Soc . , Perkin Trans . 2
  • 1995

Elucida - tion of Reactions in the Mass Spectrometer

  • T. Kostka, P. Selzer, S. Bauerschmidt, W. Hanebeck, K.-P. Schulz, J. Gasteiger
  • Anal . Chim . Acta
  • 1992

Automated Derivation of Reaction Rules for the EROS 6 . 0 System for Reaction Prediction

  • P. Röse, J. Gasteiger
  • A al . Chim . Acta
  • 1990

Spektrenbibliotheken in der massenspektrometrischen Analytik

  • D. Henneberg, B. Weimann
  • 1988

A New Treatment of Chemical Reactivity : Development of EROS , an Expert System for Reaction Prediction and Synthesis Design

  • J. Gasteiger, M. G. Hutchings, +6 authors K. Yuki
  • Topics Curr . Chem .
  • 1987

Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept

  • J. Gasteiger, H. Saller
  • Angew . Chem .
  • 1985

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