Igor Baskin - Chemoinformatics as a Theoretical Chemistry Discipline

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  Publication Details (including relevant citation   information):

  Varnek, A.; Baskin,   I. Mol. Inf.,   2011, Vol. 30, Iss. 1, pp. 20-32


  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 mathematical   approaches in structure-property modeling, is briefly reviewed.   Links between chemoinformatics and its “sister” fields – machine   learning, chemometrics and bioinformatics are discussed.

  Address (URL): http://dx.doi.org/10.1002/minf.201000100