DOI: 10.1002/minf.201000100. Chemoinformatics as a Theoretical Chemistry Discipline

Chemoinformatics as a Theoretical Chemistry Discipline

10.1002/minf.201000100

Crossref journal-article

Wiley

Molecular Informatics (311)

Abstract

AbstractHere, 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.

Bibliography

Varnek, A., & Baskin, I. I. (2011). Chemoinformatics as a Theoretical Chemistry Discipline. Molecular Informatics, 30(1), 20â32. Portico.

Authors 2

Alexandre Varnek (first)
Igor I. Baskin (additional)

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Dates

Type	When
Created	14 years, 7 months ago (Jan. 24, 2011, 11:59 a.m.)
Deposited	1 year, 10 months ago (Oct. 9, 2023, 11:54 p.m.)
Indexed	1 month ago (July 25, 2025, 6:13 a.m.)
Issued	14 years, 7 months ago (Jan. 17, 2011)
Published	14 years, 7 months ago (Jan. 17, 2011)
Published Online	14 years, 7 months ago (Jan. 24, 2011)
Published Print	14 years, 7 months ago (Jan. 17, 2011)

Funders 4

L. Morin-Allory
P. Vayer
G. Marcou
J. Harrowfield

BibTeX

@article{Varnek_2011, title={Chemoinformatics as a Theoretical Chemistry Discipline}, volume={30}, ISSN={1868-1751}, url={http://dx.doi.org/10.1002/minf.201000100}, DOI={10.1002/minf.201000100}, number={1}, journal={Molecular Informatics}, publisher={Wiley}, author={Varnek, Alexandre and Baskin, Igor I.}, year={2011}, month=jan, pages={20–32} }

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