Introducing the CSP Analyzer: A novel Machine Learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening

NMR-based screening, especially fragment-based drug discovery is a valuable approach in early-stage drug discovery. Monitoring fragment-binding in protein-detected 2D NMR experiments requires analysis of hundreds of spectra to detect chemical shift perturbations (CSPs) in the presence of ligands scr...

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Publicat a:Comput Struct Biotechnol J
Autors principals: Fino, R., Byrne, R., Softley, C.A., Sattler, M., Schneider, G., Popowicz, G.M.
Format: Artigo
Idioma:Inglês
Publicat: Research Network of Computational and Structural Biotechnology 2020
Matèries:
Research Article
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7096735/
https://ncbi.nlm.nih.gov/pubmed/32257044
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.csbj.2020.02.015
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