title: Chemoinformatics as a Theoretical Chemistry Discipline.
abstract: 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.
authors.affiliation: Laboratoire d'Infochimie, UMR 7177 CNRS, Université de Strasbourg, 4, rue B. Pascal, Strasbourg 67000, France. varnek@unistra.fr.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Varnek
authors.affiliation: Department of Chemistry, Moscow State University, Moscow 119991, Russia.
authors.forename: Igor I
authors.initials: II
authors.lastname: Baskin
keywords: Chemical space; Chemoinformatics; Computational learning theory; Similarity