Cheminformatics

An introductory review

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Cheminformatics, a sub-field of chemometrics, utilizes "Big Data" to answer questions related to chemical synthesis. In particular, it can help to answer the question of how to discover the next (possibly newly synthesized) useful molecule that is easy to produce, and subsequently, evolve that molecule from a theoretical point of view to the production scale. Cheminformatics offers the application of optimization techniques in an interdisciplinary field to answer these questions. It requires insight from computer science, information science, chemistry, operations research, and statistics. Based on a review of the scholarly literature, this work will introduce the landscape of cheminformatic research and its overlap with Industrial Engineering. A short history of the field is provided and current cheminformatic areas are aligned with Industrial Engineering skill sets and interests. The authors discuss three stages of cheminformatic research: 1) capturing data; 2) storing data; and, 3) mining data. Summary tables of research areas, journals, and overlap between cheminformatics and Industrial Engineering are provided in an analysis of published literature to show what challenges are being heavily researched. Finally, a synergy of Industrial Engineering and cheminformatic research is considered for future directions.

Original languageEnglish (US)
Title of host publicationIIE Annual Conference and Expo 2014
PublisherInstitute of Industrial Engineers
Pages2316-2325
Number of pages10
ISBN (Electronic)9780983762430
StatePublished - Jan 1 2014
EventIIE Annual Conference and Expo 2014 - Montreal, Canada
Duration: May 31 2014Jun 3 2014

Other

OtherIIE Annual Conference and Expo 2014
CountryCanada
CityMontreal
Period5/31/146/3/14

Fingerprint

Industrial engineering
Operations research
Molecules
Information science
Computer science
Data mining
Statistics

All Science Journal Classification (ASJC) codes

  • Industrial and Manufacturing Engineering
  • Control and Systems Engineering

Cite this

Chonde, S., & Tirupatikumara, S. R. (2014). Cheminformatics: An introductory review. In IIE Annual Conference and Expo 2014 (pp. 2316-2325). Institute of Industrial Engineers.
Chonde, Seifu ; Tirupatikumara, Soundar Rajan. / Cheminformatics : An introductory review. IIE Annual Conference and Expo 2014. Institute of Industrial Engineers, 2014. pp. 2316-2325
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Chonde, S & Tirupatikumara, SR 2014, Cheminformatics: An introductory review. in IIE Annual Conference and Expo 2014. Institute of Industrial Engineers, pp. 2316-2325, IIE Annual Conference and Expo 2014, Montreal, Canada, 5/31/14.

Cheminformatics : An introductory review. / Chonde, Seifu; Tirupatikumara, Soundar Rajan.

IIE Annual Conference and Expo 2014. Institute of Industrial Engineers, 2014. p. 2316-2325.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Chonde S, Tirupatikumara SR. Cheminformatics: An introductory review. In IIE Annual Conference and Expo 2014. Institute of Industrial Engineers. 2014. p. 2316-2325