Simone Fulle
Simone Fulle
Novo Nodisk A/S
Verified email at novonordisk.dk
Title
Cited by
Cited by
Year
Molecular recognition of RNA: challenges for modelling interactions and plasticity
S Fulle, H Gohlke
Journal of Molecular Recognition: An Interdisciplinary Journal 23 (2), 220-231, 2010
962010
Mol2vec: unsupervised machine learning approach with chemical intuition
S Jaeger, S Fulle, S Turk
Journal of chemical information and modeling 58 (1), 27-35, 2018
852018
Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding
S Fulle, H Gohlke
Journal of molecular biology 387 (2), 502-517, 2009
782009
KinMap: a web-based tool for interactive navigation through human kinome data
S Eid, S Turk, A Volkamer, F Rippmann, S Fulle
BMC bioinformatics 18 (1), 16, 2017
732017
Analyzing the flexibility of RNA structures by constraint counting
S Fulle, H Gohlke
Biophysical journal 94 (11), 4202-4219, 2008
532008
Profiling prediction of kinase inhibitors: toward the virtual assay
B Merget, S Turk, S Eid, F Rippmann, S Fulle
Journal of Medicinal Chemistry 60 (1), 474-485, 2016
472016
Plasmodium subtilisin-like protease 1 (SUB1): insights into the active-site structure, specificity and function of a pan-malaria drug target
C Withers-Martinez, C Suarez, S Fulle, S Kher, M Penzo, JP Ebejer, ...
International journal for parasitology 42 (6), 597-612, 2012
452012
The emerging role of cloud computing in molecular modelling
JP Ebejer, S Fulle, GM Morris, PW Finn
Journal of Molecular Graphics and Modelling 44, 177-187, 2013
362013
The Pocketome of Human Kinases: Prioritizing the ATP binding sites of (yet) untapped protein kinases for drug discovery
A Volkamer, S Eid, S Turk, S Jaeger, F Rippmann, S Fulle
Journal of Chemical Information and Modeling 55 (3), 538–549, 2015
332015
HIV-1 TAR RNA spontaneously undergoes relevant apo-to-holo conformational transitions in molecular dynamics and constrained geometrical simulations
S Fulle, NA Christ, E Kestner, H Gohlke
Journal of chemical information and modeling 50 (8), 1489-1501, 2010
332010
Constraint counting on RNA structures: Linking flexibility and function
S Fulle, H Gohlke
Methods 49 (2), 181-188, 2009
322009
Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1
S Fulle, C Withers-Martinez, MJ Blackman, GM Morris, PW Finn
Journal of chemical information and modeling 53 (3), 573-583, 2013
272013
A validated antibody panel for the characterization of tau post-translational modifications
E Ercan, S Eid, C Weber, A Kowalski, M Bichmann, A Behrendt, F Matthes, ...
Molecular neurodegeneration 12 (1), 1-19, 2017
242017
Putative histidine kinase inhibitors with antibacterial effect against multi-drug resistant clinical isolates identified by in vitro and in silico screens
N Velikova, S Fulle, AS Manso, M Mechkarska, P Finn, JM Conlon, ...
Scientific reports 6 (1), 1-16, 2016
242016
Identification and visualization of kinase-specific subpockets
A Volkamer, S Eid, S Turk, F Rippmann, S Fulle
Journal of chemical information and modeling 56 (2), 335-346, 2016
152016
Substrate derived peptidic α-ketoamides as inhibitors of the malarial protease PfSUB1
SS Kher, M Penzo, S Fulle, PW Finn, MJ Blackman, A Jirgensons
Bioorganic & medicinal chemistry letters 24 (18), 4486-4489, 2014
132014
Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization
S Turk, B Merget, F Rippmann, S Fulle
Journal of Chemical Information and Modeling, 2017
102017
Determinants of the species selectivity of oxazolidinone antibiotics targeting the large ribosomal subunit
JS Saini, N Homeyer, S Fulle, H Gohlke
Biological Chemistry 394 (11), 1529-1541, 2013
102013
Kinome‐wide profiling prediction of small molecules
FA Sorgenfrei, S Fulle, B Merget
ChemMedChem 13 (6), 495-499, 2018
92018
Reranking docking poses using molecular simulations and approximate free energy methods
G Lauro, N Ferruz, S Fulle, MJ Harvey, PW Finn, G De Fabritiis
Journal of chemical information and modeling 54 (8), 2185-2189, 2014
82014
The system can't perform the operation now. Try again later.
Articles 1–20