Chemoinformatics as a Theoretical Chemistry Discipline

@article{Varnek2011ChemoinformaticsAA,
  title={Chemoinformatics as a Theoretical Chemistry Discipline},
  author={Alexandre Varnek and Igor I. Baskin},
  journal={Molecular Informatics},
  year={2011},
  volume={30}
}
Here, chemoinformatics is considered as a theoretical chemistry discipline complementary to quantum chemistry and force‐field molecular modeling. These three fields are compared with respect to molecular representation, inference mechanisms, basic concepts and application areas. A chemical space, a fundamental concept of chemoinformatics, is considered with respect to complex relations between chemical objects (graphs or descriptor vectors). Statistical Learning Theory, one of the main… 
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