Structural Chemogenomics Databases to Navigate Protein-Ligand Interaction Space

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

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

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 languageEnglish
Title of host publicationThe Future of Drug Discovery
Number of pages28
Volume1-8
PublisherElsevier Science Inc.
Publication date3 Jun 2017
Pages444-471
ISBN (Print)9780128032015
ISBN (Electronic)9780128032008
DOIs
Publication statusPublished - 3 Jun 2017
Externally publishedYes

    Research areas

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

ID: 199351875