Gutenberg Open Science: BANΔIT: B’-factor analysis for drug design and structural biology

Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-6135

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DC Field	Value	Language
dc.contributor.author	Barthels, Fabian	-
dc.contributor.author	Schirmeister, Tanja	-
dc.contributor.author	Kersten, Christian	-
dc.date.accessioned	2021-06-29T09:18:31Z	-
dc.date.available	2021-06-29T09:18:31Z	-
dc.date.issued	2021	-
dc.identifier.uri	https://openscience.ub.uni-mainz.de/handle/20.500.12030/6144	-
dc.description.abstract	The analysis of B-factor profiles from X-ray protein structures can be utilized for structure-based drug design since protein mobility changes have been associated with the quality of protein-ligand interactions. With the BANΔIT (B’-factor analysis and ΔB’ interpretation toolkit), we have developed a JavaScript-based browser application that provides a graphical user interface for the normalization and analysis of B’-factor profiles. To emphasize the usability for rational drug design applications, we have analyzed a selection of crystallographic protein-ligand complexes and have given exemplary conclusions for further drug optimization including the development of a B’-factor-supported pharmacophore model for SARS CoV-2 main protease inhibitors. BANΔIT is available online at https://bandit.uni-mainz.de. The source code can be downloaded from https://github.com/FBarthels/BANDIT.	en_GB
dc.language.iso	eng	de
dc.rights	CC BY	*
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/	*
dc.subject.ddc	570 Biowissenschaften	de_DE
dc.subject.ddc	570 Life sciences	en_GB
dc.title	BANΔIT: B’-factor analysis for drug design and structural biology	en_GB
dc.type	Zeitschriftenaufsatz	de
dc.identifier.doi	http://doi.org/10.25358/openscience-6135	-
jgu.type.dinitype	article	en_GB
jgu.type.version	Published version	de
jgu.type.resource	Text	de
jgu.organisation.department	FB 09 Chemie, Pharmazie u. Geowissensch.	de
jgu.organisation.number	7950	-
jgu.organisation.name	Johannes Gutenberg-Universität Mainz	-
jgu.rights.accessrights	openAccess	-
jgu.journal.title	Molecular informatics	de
jgu.journal.volume	40	de
jgu.journal.issue	1	de
jgu.pages.alternative	2000144	de
jgu.publisher.year	2021	-
jgu.publisher.name	Wiley-VCH	de
jgu.publisher.place	Weinheim	de
jgu.publisher.uri	https://doi.org/10.1002/minf.202000144	de
jgu.publisher.issn	1868-1751	de
jgu.organisation.place	Mainz	-
jgu.subject.ddccode	570	de
jgu.publisher.doi	10.1002/minf.202000144
jgu.organisation.ror	https://ror.org/023b0x485
Appears in collections:	JGU-Publikationen

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