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QM assisted ML for 19F NMR chemical shift prediction.
Penner P, Vulpetti A. Penner P, et al. J Comput Aided Mol Des. 2023 Dec 12;38(1):4. doi: 10.1007/s10822-023-00542-0. J Comput Aided Mol Des. 2023. PMID: 38082055
We could show on a proprietary fluorinated fragment library, known as LEF (Local Environment of Fluorine), and a public Enamine data set of 19F NMR chemical shifts that ML and QM methods could synergize to outperform either method individually. ...
We could show on a proprietary fluorinated fragment library, known as LEF (Local Environment of Fluorine), and a public Enamine data …
Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine.
Vulpetti A, Hommel U, Landrum G, Lewis R, Dalvit C. Vulpetti A, et al. J Am Chem Soc. 2009 Sep 16;131(36):12949-59. doi: 10.1021/ja905207t. J Am Chem Soc. 2009. PMID: 19702332
The procedure, based on a fluorine fingerprints descriptor, and the criteria used in the design, selection, and construction of the library are presented. The library, named LEF (Local Environment of Fluorine), combined with (19)F NMR ligand-based screening experiments rep …
The procedure, based on a fluorine fingerprints descriptor, and the criteria used in the design, selection, and construction of the library …
Magnetic resonance imaging of infarct-induced canonical wingless/integrated (Wnt)/β-catenin/T-cell factor pathway activation, in vivo.
Matteucci M, Casieri V, Gabisonia K, Aquaro GD, Agostini S, Pollio G, Diamanti D, Rossi M, Travagli M, Porcari V, Recchia FA, Lionetti V. Matteucci M, et al. Cardiovasc Res. 2016 Dec;112(3):645-655. doi: 10.1093/cvr/cvw214. Epub 2016 Sep 26. Cardiovasc Res. 2016. PMID: 27671803 Free PMC article.
METHODS AND RESULTS: We designed and developed a chimeric construct encoding for both of iron-binding human ferritin heavy chain (hFTH) controlled by the beta-catenin-responsive TCF/lymphoid-enhancer binding factor (Lef) promoter and constitutively expressed green fluoresc …
METHODS AND RESULTS: We designed and developed a chimeric construct encoding for both of iron-binding human ferritin heavy chain (hFTH) cont …
Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Vulpetti A, Schiering N, Dalvit C. Vulpetti A, et al. Proteins. 2010 Dec;78(16):3281-91. doi: 10.1002/prot.22836. Proteins. 2010. PMID: 20886466
(19)F NMR screening of fluorinated fragments with different Local Environment of Fluorine, a.k.a. LEF library, is an experimental methodology which, beyond providing useful starting fragments for fragment-based drug discovery projects, offers, in combination with crystal a …
(19)F NMR screening of fluorinated fragments with different Local Environment of Fluorine, a.k.a. LEF library, is an experimental met …
Leukocyte marker CD43 promotes cell growth in co-operation with β-catenin in non-hematopoietic cancer cells.
Balikova A, Jääger K, Viil J, Maimets T, Kadaja-Saarepuu L. Balikova A, et al. Int J Oncol. 2012 Jul;41(1):299-309. doi: 10.3892/ijo.2012.1440. Epub 2012 Apr 19. Int J Oncol. 2012. PMID: 22576689
In addition, the presence of both CD43 and beta-catenin is required for the TCF/LEF-mediated transcription. Presumably, the full-length CD43 participates in this transcriptional regulation. ...
In addition, the presence of both CD43 and beta-catenin is required for the TCF/LEF-mediated transcription. Presumably, the full-leng …
Design and generation of highly diverse fluorinated fragment libraries and their efficient screening with improved (19) F NMR methodology.
Vulpetti A, Dalvit C. Vulpetti A, et al. ChemMedChem. 2013 Dec;8(12):2057-69. doi: 10.1002/cmdc.201300351. Epub 2013 Oct 11. ChemMedChem. 2013. PMID: 24127294
The choice of fluorinated motifs present in the library is fundamental in order to ensure a large coverage of chemical space and local environment of fluorine (LEF). Mono- and poly-fluorinated fragments to be included in the libraries for screening are selected from both i …
The choice of fluorinated motifs present in the library is fundamental in order to ensure a large coverage of chemical space and local envir …