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

5 Citations (Scopus)

Abstract

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.
Pages329-378
Number of pages50
Volume3-8
ISBN (Electronic)9780128032008
ISBN (Print)9780128032015
DOIs
Publication statusPublished - Jun 3 2017

Fingerprint

Data fusion
Molecules

Keywords

  • 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)

Cite this

Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching. / Bajusz, D.; Rácz, A.; Heberger, K.

In Silico Drug Discovery Tools. Vol. 3-8 Elsevier Inc., 2017. p. 329-378.

Research output: Chapter in Book/Report/Conference proceedingChapter

Bajusz, D. ; Rácz, A. ; Heberger, K. / Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching. In Silico Drug Discovery Tools. Vol. 3-8 Elsevier Inc., 2017. pp. 329-378
@inbook{c7aa4254d81640d0868db375a13fdf4e,
title = "Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching",
abstract = "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.",
keywords = "Chemical file format, Cheminformatics, Data fusion, Database analysis, Distance metric, Drug design, Molecular descriptor, Molecular fingerprint, Similarity, Virtual screening",
author = "D. Bajusz and A. R{\'a}cz and K. Heberger",
year = "2017",
month = "6",
day = "3",
doi = "10.1016/B978-0-12-409547-2.12345-5",
language = "English",
isbn = "9780128032015",
volume = "3-8",
pages = "329--378",
booktitle = "In Silico Drug Discovery Tools",
publisher = "Elsevier Inc.",

}

TY - CHAP

T1 - Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching

AU - Bajusz, D.

AU - Rácz, A.

AU - Heberger, K.

PY - 2017/6/3

Y1 - 2017/6/3

N2 - 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.

AB - 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.

KW - Chemical file format

KW - Cheminformatics

KW - Data fusion

KW - Database analysis

KW - Distance metric

KW - Drug design

KW - Molecular descriptor

KW - Molecular fingerprint

KW - Similarity

KW - Virtual screening

UR - http://www.scopus.com/inward/record.url?scp=85046151678&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85046151678&partnerID=8YFLogxK

U2 - 10.1016/B978-0-12-409547-2.12345-5

DO - 10.1016/B978-0-12-409547-2.12345-5

M3 - Chapter

SN - 9780128032015

VL - 3-8

SP - 329

EP - 378

BT - In Silico Drug Discovery Tools

PB - Elsevier Inc.

ER -