Structural Chemogenomics Databases to Navigate Protein-Ligand Interaction Space

G. K. Kanev; A. J. Kooistra; I. J.P. de Esch; C. de Graaf

doi:10.1016/b978-0-12-409547-2.12298-x

Structural Chemogenomics Databases to Navigate Protein-Ligand Interaction Space

G. K. Kanev^*, A. J. Kooistra, I. J.P. de Esch, C. de Graaf

^*Corresponding author for this work

2 Citations (Scopus)

Abstract

Structural chemogenomics databases allow the integration and exploration of heterogeneous genomic, structural, chemical, and pharmacological data in order to extract useful information that is applicable for the discovery of new protein targets and biologically active molecules. Integrated databases provide proteome-wide, target family-specific, or mechanism-specific information depending on the way that different types of protein-ligand interaction data can be explored. The use of common ontologies allows efficient protein and ligand data curation and mapping that enable the integration of bioactivity data mining, ligand and protein similarity assessment, and structural protein-ligand interaction analyses for the identification of new protein-drug combinations.

Original language	English
Title of host publication	The Future of Drug Discovery
Number of pages	28
Volume	1-8
Publisher	Elsevier Science Inc.
Publication date	3 Jun 2017
Pages	444-471
ISBN (Print)	9780128032015
ISBN (Electronic)	9780128032008
DOIs	https://doi.org/10.1016/b978-0-12-409547-2.12298-x
Publication status	Published - 3 Jun 2017
Externally published	Yes

Keywords

Cheminformatics
Data integration
Drug repurposing
Medicinal chemistry
Polypharmacology
Structural chemogenomics database
Target prediction

Access to Document

10.1016/b978-0-12-409547-2.12298-x

Cite this

@inbook{f21a132ed0d0498189cd533638f85c94,

title = "Structural Chemogenomics Databases to Navigate Protein-Ligand Interaction Space",

abstract = "Structural chemogenomics databases allow the integration and exploration of heterogeneous genomic, structural, chemical, and pharmacological data in order to extract useful information that is applicable for the discovery of new protein targets and biologically active molecules. Integrated databases provide proteome-wide, target family-specific, or mechanism-specific information depending on the way that different types of protein-ligand interaction data can be explored. The use of common ontologies allows efficient protein and ligand data curation and mapping that enable the integration of bioactivity data mining, ligand and protein similarity assessment, and structural protein-ligand interaction analyses for the identification of new protein-drug combinations.",

keywords = "Cheminformatics, Data integration, Drug repurposing, Medicinal chemistry, Polypharmacology, Structural chemogenomics database, Target prediction",

author = "Kanev, {G. K.} and Kooistra, {A. J.} and {de Esch}, {I. J.P.} and {de Graaf}, C.",

year = "2017",

month = jun,

day = "3",

doi = "10.1016/b978-0-12-409547-2.12298-x",

language = "English",

isbn = "9780128032015",

volume = "1-8",

pages = "444--471",

booktitle = "The Future of Drug Discovery",

publisher = "Elsevier Science Inc.",

address = "United States",

}

TY - CHAP

T1 - Structural Chemogenomics Databases to Navigate Protein-Ligand Interaction Space

AU - Kanev, G. K.

AU - Kooistra, A. J.

AU - de Esch, I. J.P.

AU - de Graaf, C.

PY - 2017/6/3

Y1 - 2017/6/3

N2 - Structural chemogenomics databases allow the integration and exploration of heterogeneous genomic, structural, chemical, and pharmacological data in order to extract useful information that is applicable for the discovery of new protein targets and biologically active molecules. Integrated databases provide proteome-wide, target family-specific, or mechanism-specific information depending on the way that different types of protein-ligand interaction data can be explored. The use of common ontologies allows efficient protein and ligand data curation and mapping that enable the integration of bioactivity data mining, ligand and protein similarity assessment, and structural protein-ligand interaction analyses for the identification of new protein-drug combinations.

AB - Structural chemogenomics databases allow the integration and exploration of heterogeneous genomic, structural, chemical, and pharmacological data in order to extract useful information that is applicable for the discovery of new protein targets and biologically active molecules. Integrated databases provide proteome-wide, target family-specific, or mechanism-specific information depending on the way that different types of protein-ligand interaction data can be explored. The use of common ontologies allows efficient protein and ligand data curation and mapping that enable the integration of bioactivity data mining, ligand and protein similarity assessment, and structural protein-ligand interaction analyses for the identification of new protein-drug combinations.

KW - Cheminformatics

KW - Data integration

KW - Drug repurposing

KW - Medicinal chemistry

KW - Polypharmacology

KW - Structural chemogenomics database

KW - Target prediction

UR - http://www.scopus.com/inward/record.url?scp=85040642203&partnerID=8YFLogxK

U2 - 10.1016/b978-0-12-409547-2.12298-x

DO - 10.1016/b978-0-12-409547-2.12298-x

M3 - Book chapter

AN - SCOPUS:85040642203

SN - 9780128032015

VL - 1-8

SP - 444

EP - 471

BT - The Future of Drug Discovery

PB - Elsevier Science Inc.

ER -

Structural Chemogenomics Databases to Navigate Protein-Ligand Interaction Space

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this