Cheminformatics: An introductory review

Seifu Chonde, Soundar Kumara

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

2 Scopus citations


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
Number of pages10
ISBN (Electronic)9780983762430
StatePublished - 2014
EventIIE Annual Conference and Expo 2014 - Montreal, Canada
Duration: May 31 2014Jun 3 2014

Publication series

NameIIE Annual Conference and Expo 2014


OtherIIE Annual Conference and Expo 2014

All Science Journal Classification (ASJC) codes

  • Industrial and Manufacturing Engineering
  • Control and Systems Engineering


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