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RESEARCH PRODUCT
BANΔIT: B’‐factor Analysis for Drug Design and Structural Biology
Christian KerstenTanja SchirmeisterFabian Barthelssubject
Normalization (statistics)Source codeComputer scienceBioinformaticsmedia_common.quotation_subjectDrug designB-factorMolecular modelingWeb BrowserJavaScriptcomputer.software_genre01 natural sciences03 medical and health sciencesStructural BiologyFactor (programming language)Drug DiscoveryApplication NoteHumansProtein flexibilityProtease Inhibitors030304 developmental biologycomputer.programming_languagemedia_commonGraphical user interface0303 health sciencesbusiness.industrySARS-CoV-2Organic ChemistryComputational BiologyUsabilityAdenosine Monophosphate0104 chemical sciencesComputer Science ApplicationsCOVID-19 Drug Treatment010404 medicinal & biomolecular chemistryDrug DesignMolecular MedicineData miningPharmacophorebusinesscomputerdescription
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 .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-09-06 | Molecular Informatics |