Generic Strategies for Chemical Space Exploration

  title={Generic Strategies for Chemical Space Exploration},
  author={Jakob L. Andersen and C. Flamm and D. Merkle and P. Stadler},
  journal={International journal of computational biology and drug design},
  volume={7 2-3},
  • Jakob L. Andersen, C. Flamm, +1 author P. Stadler
  • Published 2014
  • Computer Science, Medicine, Biology
  • International journal of computational biology and drug design
  • The chemical universe of molecules reachable from a set of start compounds by iterative application of a finite number of reactions is usually so vast, that sophisticated and efficient exploration strategies are required to cope with the combinatorial complexity. A stringent analysis of (bio)chemical reaction networks, as approximations of these complex chemical spaces, forms the foundation for the understanding of functional relations in Chemistry and Biology. Graphs and graph rewriting are… CONTINUE READING
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