Simone Fulle
Simone Fulle
Novo Nodisk A/S
Verified email at
Cited by
Cited by
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
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, 1-6, 2017
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
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
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
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, 1-19, 2017
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
Analyzing the flexibility of RNA structures by constraint counting
S Fulle, H Gohlke
Biophysical journal 94 (11), 4202-4219, 2008
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), 26085, 2016
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
Development of cagrilintide, a long-acting amylin analogue
T Kruse, JL Hansen, K Dahl, L Schaffer, U Sensfuss, C Poulsen, ...
Journal of Medicinal Chemistry 64 (15), 11183-11194, 2021
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
Kinome‐wide profiling prediction of small molecules
FA Sorgenfrei, S Fulle, B Merget
ChemMedChem 13 (6), 495-499, 2018
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
Constraint counting on RNA structures: Linking flexibility and function
S Fulle, H Gohlke
Methods 49 (2), 181-188, 2009
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
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
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
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
Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ2 Values
JD Spiegel, S Fulle, M Kleinschmidt, H Gohlke, CM Marian
The Journal of Physical Chemistry B 120 (34), 8845-8862, 2016
The system can't perform the operation now. Try again later.
Articles 1–20