The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods B Zdrazil, E Felix, F Hunter, EJ Manners, J Blackshaw, S Corbett, ... Nucleic Acids Researh, 1-13, 2023 | 59 | 2023 |
Alchemical free energy calculations and isothermal titration calorimetry measurements of aminoadamantanes bound to the closed state of influenza A/M2TM H Ioannidis, A Drakopoulos, C Tzitzoglaki, N Homeyer, F Kolarov, ... Journal of Chemical Information and Modeling 56 (5), 862-876, 2016 | 34 | 2016 |
Interpreting thermodynamic profiles of aminoadamantane compounds inhibiting the M2 proton channel of influenza A by free energy calculations N Homeyer, H Ioannidis, F Kolarov, G Gauglitz, C Zikos, A Kolocouris, ... Journal of Chemical Information and Modeling 56 (1), 110-126, 2016 | 32 | 2016 |
Resistance-mutation (N31) effects on drug orientation and channel hydration in amantadine-bound influenza A M2 ML Gleed, H Ioannidis, A Kolocouris, DD Busath The Journal of Physical Chemistry B 119 (35), 11548-11559, 2015 | 27 | 2015 |
Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders C Georgiou, I McNae, M Wear, H Ioannidis, J Michel, MD Walkinshaw Journal of Molecular Biology 429 (16), 2556, 2017 | 22 | 2017 |
A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors A De Simone, C Georgiou, H Ioannidis, AA Gupta, J Juárez-Jiménez, ... Chemical science 10 (2), 542-547, 2019 | 20 | 2019 |
Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A J Juárez-Jiménez, AA Gupta, G Karunanithy, ASJS Mey, C Georgiou, ... Chemical Science 11 (10), 2670-2680, 2020 | 18 | 2020 |
Computational design of a binding mode flip for the validation of a novel class of potent tri-vector cyclophilin inhibitors A De Simone, C Georgiou, H Ioannidis, A Gupta, J Juarez-Jimenez, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
Application of free energy calculation methods to fragment-based drug discovery: Identification of new cyclophilin binders J Michel, C Georgiou, H Ioannidis, L McNae, M Wear, M Walkinshaw ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
Atomic Level Characterisation of Millisecond-Time Scale Protein Motions through a Combined Molecular Simulations and NMR Approach J Juárez-Jiménez, AA Gupta, G Karunanithy, ASJS Mey, C Georgiou, ... bioRxiv, 490987, 2018 | | 2018 |
Unravelling the intrinsic dynamics of cyclophilinA during protein-ligand interaction AA Gupta, A de Simone, H Ioannidis, JJ Jimenez, C Georgiou, J Michel EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 46, S160-S160, 2017 | | 2017 |
Molecular Dynamics of Amantadine Block in M2 of Influenza A: WT VS S31N ML Gleed, H Ioannidis, A Kolocouris, DD Busath Biophysical Journal 108 (2), 19a, 2015 | | 2015 |
Influenza a Blockers with Reduced Resistance Formation A Kolocouris, FB Johnson, R Zell, M Schmidtke, FX Sureda, TA Cross, ... Biophysical Journal 106 (2), 432a-433a, 2014 | | 2014 |
Solid-State NMR Characterization of S31N M2 Transmembrane Domain Bound to Novel Adamantanes with Persistent In Vitro Efficacy AK Wright, I Hung, C Tzitzoglaki, H Ioannidis, DD Busath, A Kolocouris, ... Biophysical Journal 106 (2), 659a, 2014 | | 2014 |
Dynamic design J Juárez-jiménez, AA Gupta, G Karunanithy, A Mey, C Georgiou, ... | | |