BANΔIT: B'-factor Analysis for Drug Design and Structural Biology
- Publication type:
- Journal article
- Metadata:
-
- Autoren
- Fabian Barthels
- Tanja Schirmeister
- Christian Kersten
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000566497900001&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1002/minf.202000144
- eISSN
- 1868-1751
- Externe Identifier
- Clarivate Analytics Document Solution ID: PQ4GR
- PubMed Identifier: 32830452
- ISSN
- 1868-1743
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- MOLECULAR INFORMATICS
- Schlüsselwörter
- B-factor
- Protein flexibility
- Molecular modeling
- Drug design
- Bioinformatics
- Datum der Veröffentlichung
- 2021
- Status
- Published
- Titel
- BANΔIT: B'-factor Analysis for Drug Design and Structural Biology
- Sub types
- Article
- Ausgabe der Zeitschrift
- 40
Data source: Web of Science (Lite)
- Other metadata sources:
-
- Abstract
- <jats:title>Abstract</jats:title><jats:p>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.</jats:p>
- Autoren
- Fabian Barthels
- Tanja Schirmeister
- Christian Kersten
- DOI
- 10.1002/minf.202000144
- eISSN
- 1868-1751
- ISSN
- 1868-1743
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- Molecular Informatics
- Sprache
- en
- Online publication date
- 2020
- Datum der Veröffentlichung
- 2021
- Status
- Published
- Herausgeber
- Wiley
- Herausgeber URL
- http://dx.doi.org/10.1002/minf.202000144
- Datum der Datenerfassung
- 2023
- Titel
- BANΔIT: B’‐Factor Analysis for Drug Design and Structural Biology
- Ausgabe der Zeitschrift
- 40
Data source: Crossref
- 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.
- Addresses
- Institute for Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-Universität Mainz, Staudingerweg 5, 55128, Mainz, Germany.
- Autoren
- Fabian Barthels
- Tanja Schirmeister
- Christian Kersten
- DOI
- 10.1002/minf.202000144
- eISSN
- 1868-1751
- Externe Identifier
- PubMed Identifier: 32830452
- PubMed Central ID: PMC7461025
- Funding acknowledgements
- Johannes Gutenberg-Universität Mainz:
- Open access
- true
- ISSN
- 1868-1743
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- Molecular informatics
- Schlüsselwörter
- Humans
- Adenosine Monophosphate
- Protease Inhibitors
- Computational Biology
- Drug Design
- Web Browser
- SARS-CoV-2
- COVID-19 Drug Treatment
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2020
- Open access status
- Open Access
- Paginierung
- e2000144
- Datum der Veröffentlichung
- 2021
- Status
- Published
- Publisher licence
- CC BY
- Datum der Datenerfassung
- 2020
- Titel
- BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology.
- Sub types
- other
- Research Support, Non-U.S. Gov't
- Journal Article
- Ausgabe der Zeitschrift
- 40
Files
https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/minf.202000144 https://europepmc.org/articles/PMC7461025?pdf=render
Data source: Europe PubMed Central
- 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.
- Date of acceptance
- 2020
- Autoren
- Fabian Barthels
- Tanja Schirmeister
- Christian Kersten
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/32830452
- DOI
- 10.1002/minf.202000144
- eISSN
- 1868-1751
- Externe Identifier
- PubMed Central ID: PMC7461025
- Funding acknowledgements
- Johannes Gutenberg-Universität Mainz:
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- Mol Inform
- Schlüsselwörter
- B-factor
- Bioinformatics
- Drug design
- Molecular modeling
- Protein flexibility
- Adenosine Monophosphate
- Computational Biology
- Drug Design
- Humans
- Protease Inhibitors
- SARS-CoV-2
- Web Browser
- COVID-19 Drug Treatment
- Sprache
- eng
- Country
- Germany
- Paginierung
- e2000144
- Datum der Veröffentlichung
- 2021
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2021
- Titel
- BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology.
- Sub types
- Journal Article
- Research Support, Non-U.S. Gov't
- Ausgabe der Zeitschrift
- 40
Data source: PubMed
- Author's licence
- CC-BY
- Autoren
- Fabian Barthels
- Tanja Schirmeister
- Christian Kersten
- Hosting institution
- Universitätsbibliothek Mainz
- Sammlungen
- JGU-Publikationen
- Resource version
- Published version
- DOI
- 10.1002/minf.202000144
- File(s) embargoed
- false
- Open access
- true
- ISSN
- 1868-1751
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- Molecular informatics
- Schlüsselwörter
- 570 Biowissenschaften
- 570 Life sciences
- Sprache
- eng
- Open access status
- Open Access
- Paginierung
- 2000144
- Datum der Veröffentlichung
- 2021
- Public URL
- https://openscience.ub.uni-mainz.de/handle/20.500.12030/6144
- Herausgeber
- Wiley-VCH
- Herausgeber URL
- https://doi.org/10.1002/minf.202000144
- Datum der Datenerfassung
- 2021
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2021
- Zugang
- Public
- Titel
- BANΔIT: B’-factor analysis for drug design and structural biology
- Ausgabe der Zeitschrift
- 40
Files
barthels_fabian-banδit__b’-fac-20210628203840983.pdf
Data source: OPENSCIENCE.UB
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- Property of