BANΔIT: B’‐Factor Analysis for Drug Design and Structural Biology

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...

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Bibliographic Details
Published in:Molecular Informatics 2021-01, Vol.40 (1), p.e2000144-n/a
Main Authors: Barthels, Fabian, Schirmeister, Tanja, Kersten, Christian
Format: Article
Language:English
Subjects:
Adenosine Monophosphate - analogs & derivatives
Adenosine Monophosphate - chemistry
Adenosine Monophosphate - therapeutic use
Application Note
Application Notes
B-factor
Bioinformatics
Computational Biology
Coordination compounds
COVID-19 - drug therapy
Crystallography
Design
Design analysis
Drug Design
Drug development
Factor analysis
Graphical user interface
Humans
Ligands
Molecular modeling
Optimization
Protease inhibitors
Protease Inhibitors - chemistry
Protease Inhibitors - therapeutic use
Protein flexibility
Proteinase inhibitors
Proteins
SARS-CoV-2 - chemistry
Source code
Toolkits
Web Browser
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Summary: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.
ISSN:1868-1743
1868-1751
DOI:10.1002/minf.202000144