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BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology.

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.

SUBMITTER: Barthels F

PROVIDER: S-EPMC7461025 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology.

Barthels Fabian F Schirmeister Tanja T Kersten Christian C

Molecular informatics 20200906 1

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 applicatio ...[more]

PMID: 32830452

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