dc.contributor.author
Sydow, Dominique
dc.contributor.author
Morger, Andrea
dc.contributor.author
Driller, Maximilian
dc.contributor.author
Volkamer, Andrea
dc.date.accessioned
2020-01-22T12:21:19Z
dc.date.available
2020-01-22T12:21:19Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/26498
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-26259
dc.description.abstract
Owing to the increase in freely available software and data for cheminformatics and structural bioinformatics, research for computer-aided drug design (CADD) is more and more built on modular, reproducible, and easy-to-share pipelines. While documentation for such tools is available, there are only a few freely accessible examples that teach the underlying concepts focused on CADD, especially addressing users new to the field. Here, we present TeachOpenCADD, a teaching platform developed by students for students, using open source compound and protein data as well as basic and CADD-related Python packages. We provide interactive Jupyter notebooks for central CADD topics, integrating theoretical background and practical code. TeachOpenCADD is freely available on GitHub: https://github.com/volkamerlab/TeachOpenCADD
en
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Cheminformatics
en
dc.subject
Computer-aided drug design
en
dc.subject
Structural bioinformatics
en
dc.subject.ddc
600 Technik, Medizin, angewandte Wissenschaften::610 Medizin und Gesundheit::610 Medizin und Gesundheit
dc.title
TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
29
dcterms.bibliographicCitation.doi
10.1186/s13321-019-0351-x
dcterms.bibliographicCitation.journaltitle
Journal of Cheminformatics
dcterms.bibliographicCitation.originalpublishername
BMC
dcterms.bibliographicCitation.volume
11
refubium.affiliation
Charité - Universitätsmedizin Berlin
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.bibliographicCitation.pmid
30963287
dcterms.isPartOf.eissn
1758-2946