Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching

D. Bajusz, A. Rácz, K. Heberger

Research output: Chapter in Book/Report/Conference proceedingChapter

8 Citations (Scopus)


In this chapter we strive to provide a comprehensive but reasonably compact overview of the various possibilities for the computational representation of molecules. This includes a detailed introduction to the most commonly used chemical file formats (complemented with a few novel or more specific representations), a thorough overview of the theoretical backgrounds of various molecular fingerprints and descriptors, and a complete section devoted to similarity measures and data fusion approaches. Finally, we provide a list of the most important online chemical databases and conclude the chapter with a short outlook on present trends and future expectations.

Original languageEnglish
Title of host publicationIn Silico Drug Discovery Tools
PublisherElsevier Inc.
Number of pages50
ISBN (Electronic)9780128032008
ISBN (Print)9780128032015
Publication statusPublished - Jun 3 2017



  • Chemical file format
  • Cheminformatics
  • Data fusion
  • Database analysis
  • Distance metric
  • Drug design
  • Molecular descriptor
  • Molecular fingerprint
  • Similarity
  • Virtual screening

ASJC Scopus subject areas

  • Chemistry(all)

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