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

机译:BANAIT:B'-FIGATE分析药物设计与结构生物学

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摘要

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 BANAIT (B'-factor analysis and AB' 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. BANAIT is available online at https://bandit.unimainz.de. The source code can be downloaded from https://github.com/FBarthels/BANDIT.
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