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BANΔIT: B'-Factor Analysis for Drug Design and Structural Biology.
Barthels, Fabian; Schirmeister, Tanja; Kersten, Christian.
  • Barthels F; Institute for Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-Universität Mainz, Staudingerweg 5, 55128, Mainz, Germany.
  • Schirmeister T; Institute for Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-Universität Mainz, Staudingerweg 5, 55128, Mainz, Germany.
  • Kersten C; Institute for Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-Universität Mainz, Staudingerweg 5, 55128, Mainz, Germany.
Mol Inform ; 40(1): e2000144, 2021 01.
Article in English | MEDLINE | ID: covidwho-1012199
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Drug Design / Adenosine Monophosphate / Web Browser / SARS-CoV-2 / COVID-19 Type of study: Prognostic study Limits: Humans Language: English Journal: Mol Inform Year: 2021 Document Type: Article Affiliation country: Minf.202000144

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Drug Design / Adenosine Monophosphate / Web Browser / SARS-CoV-2 / COVID-19 Type of study: Prognostic study Limits: Humans Language: English Journal: Mol Inform Year: 2021 Document Type: Article Affiliation country: Minf.202000144