Determination of classification criteria in organic chemistry reactional databases and development of computer tools for searching and analysing chemical reactions

Project: PHD

Description

The objectives of those studies are the development of appropriate computer tools to introduce and manipulate organic chemical reactions as well as to analyse with logical and mathematical methods their reactive pattern. The algorithms will allow to reveal the discerning information in order to index the obtained results and to focus an classification criteria for organic chemical reaction databases. Reactivity is analysed, among other methods, via the application of artificial neural networks.
StatusFinished
Effective start/end date1/09/9731/12/04

Keywords

  • reaction database
  • artificial intelligence
  • graph reduction
  • reactional motifs
  • classification criteria
  • artificial neural networks
  • organic chemistry