Encyclopedia of Database Systems

2018 Edition
| Editors: Ling Liu, M. Tamer Özsu

Mining of Chemical Data

  • Xifeng Yan
Reference work entry
DOI: https://doi.org/10.1007/978-1-4614-8265-9_1299

Definition

Given a set of chemical compounds, chemical data mining is to characterize the compounds present in the data set and apply a variety of mining methods to discover relationships between the compounds and their biological and chemical activities.

Historical Background

In 1969, Hansch [6] introduced quantitative structure-activity relationship (QSAR) analysis which attempts to correlate physicochemical or structural properties of compounds with biological and chemical activities. These physicochemical and structural properties are determined empirically or by computational methods. QSAR prefers vectorial mappings of compounds, which are usually coded by existing physicochemical and structural fingerprints. Dehaspe et al. [3] applied inductive logic programming to predict chemical carcinogenicity by mining frequent substructures in chemical datasets, which identifies new structural fingerprints so that QSAR could build comprehensive analytical models.

Foundations

Chemical...
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Recommended Reading

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.IBM T. J. Watson Research CenterHawthorneUSA

Section editors and affiliations

  • Amarnath Gupta
    • 1
  1. 1.San Diego Supercomputer CenterUniv. of California San DiegoLa JollaUSA