Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-6135
Authors: Barthels, Fabian
Schirmeister, Tanja
Kersten, Christian
Title: BANΔIT: B’-factor analysis for drug design and structural biology
Online publication date: 29-Jun-2021
Language: english
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.
DDC: 570 Biowissenschaften
570 Life sciences
Institution: Johannes Gutenberg-Universität Mainz
Department: FB 09 Chemie, Pharmazie u. Geowissensch.
Place: Mainz
DOI: http://doi.org/10.25358/openscience-6135
Version: Published version
Publication type: Zeitschriftenaufsatz
License: CC BY
Information on rights of use: https://creativecommons.org/licenses/by/4.0/
Journal: Molecular informatics
40
1
Pages or article number: 2000144
Publisher: Wiley-VCH
Publisher place: Weinheim
Issue date: 2021
ISSN: 1868-1751
Publisher URL: https://doi.org/10.1002/minf.202000144
Publisher DOI: 10.1002/minf.202000144
Appears in collections:JGU-Publikationen

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