BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology.
B-factor
Bioinformatics
Drug design
Molecular modeling
Protein flexibility
Journal
Molecular informatics
ISSN: 1868-1751
Titre abrégé: Mol Inform
Pays: Germany
ID NLM: 101529315
Informations de publication
Date de publication:
01 2021
01 2021
Historique:
received:
10
06
2020
accepted:
21
08
2020
pubmed:
25
8
2020
medline:
13
1
2021
entrez:
25
8
2020
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 32830452
doi: 10.1002/minf.202000144
pmc: PMC7461025
doi:
Substances chimiques
Protease Inhibitors
0
Adenosine Monophosphate
415SHH325A
3'-(1-butylphosphoryl)adenosine
52278-63-4
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2000144Subventions
Organisme : Johannes Gutenberg-Universität Mainz
Pays : International
Informations de copyright
© 2020 The Authors. Published by Wiley-VCH GmbH.
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