Publications
ALLODD Project results will be disseminated via scientific publications, conference presentations and posters.
Fournier, L., Arras, P., Pekar, L., Kolmar, H., Zielonka, S., Toleikis, L., Becker, S., 2025
Enhancing NK-cell mediated tumor killing of B7-H6 positive cells with bispecific antibodies targeting allosteric sites of NKp30.
Molecular Therapy Oncology.
https://doi.org/10.1016/j.omton.2024.200917
Enhancing NK-cell mediated tumor killing of B7-H6 positive cells with bispecific antibodies targeting allosteric sites of NKp30.
Molecular Therapy Oncology.
https://doi.org/10.1016/j.omton.2024.200917
Cardona, A., Ivanova, V., Beltrán-Debón, R., Barril, X., Castillón, S., Díaz, Y. and Matheu, M.I., 2025
Syntheses of differentially fluorinated triazole-based 1-deoxysphingosine analogues en route to SphK inhibitors.
Org. Biomol. Chem.
https://doi.org/10.1039/D4OB01656D
Syntheses of differentially fluorinated triazole-based 1-deoxysphingosine analogues en route to SphK inhibitors.
Org. Biomol. Chem.
https://doi.org/10.1039/D4OB01656D
Bemelmans, M.P., Cournia, Z., Damm-Ganamet, K.L., Gervasio, F.L., Pande, V., 2025
Computational advances in discovering cryptic pockets for drug discovery.
Curr. Opin. Struct. Biol.
https://doi.org/10.1016/j.sbi.2024.102975
Computational advances in discovering cryptic pockets for drug discovery.
Curr. Opin. Struct. Biol.
https://doi.org/10.1016/j.sbi.2024.102975
Szalai, T.V., Bajusz, D., Börzsei, R., Zsidó, B.Z., Ilaš, J., Ferenczy, G.G., Hetényi, C., Keserű, G.M., 2024
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments.
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.4c01291
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments.
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.4c01291
Fournier L., Guarnera E., Kolmar H., Becker S., 2024
Allosteric antibodies: a novel paradigm in drug discovery.
Trends. Pharmacol. Sci.
https://doi.org/10.1016/j.tips.2024.10.007
Allosteric antibodies: a novel paradigm in drug discovery.
Trends. Pharmacol. Sci.
https://doi.org/10.1016/j.tips.2024.10.007
Peter S., Siragusa L., Thomas M., Palomba T., Cross S., O’Boyle N., Bajusz D., Ferenczy G.G., Keserű G.M., Bottegoni G., Bender B., Chen I., de Graaf C., 2024
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential.
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.4c00819
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential.
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.4c00819
Bartocci A., Grazzi A., Awad N., Corringer P.J., Souza P.C.T., Cecchini M., 2024
A millisecond coarse-grained simulation approach to decipher allosteric cannabinoid binding at the glycine receptor α1.
Nat. Commun.
https://doi.org/10.1038/s41467-024-53098-4
A millisecond coarse-grained simulation approach to decipher allosteric cannabinoid binding at the glycine receptor α1.
Nat. Commun.
https://doi.org/10.1038/s41467-024-53098-4
Fournier L., Demir D., Elter D., Pekar L., Kolmar H., Toleikis L., Becker S., 2024
A platform for the early selection of non-competitive antibody-fragments from yeast surface display libraries.
Biol. Chem.
https://doi.org/10.1515/hsz-2024-0102
A platform for the early selection of non-competitive antibody-fragments from yeast surface display libraries.
Biol. Chem.
https://doi.org/10.1515/hsz-2024-0102
Mihalovits, L.M., Szalai, T.V., Bajusz, D., Keserű, G.M., 2024
Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.4c00803
Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.4c00803
Fournier L., Pekar L., Leuthner B., Kolmar H., Toleikis L., Becker S., 2024
Discovery of potent allosteric antibodies inhibiting EGFR.
mAbs
https://doi.org/10.1080/19420862.2024.2406548
Discovery of potent allosteric antibodies inhibiting EGFR.
mAbs
https://doi.org/10.1080/19420862.2024.2406548
Ábrányi-Balogh P., Bajusz D., Orgován Z., Keeley A.B., Petri L., Péczka N., Szalai T.V., Pálfy G., Gadanecz M., Grant E.K., Imre T., Takács T., Ranđelović I., Baranyi M., Marton A., Schlosser G., Ashraf Q.F., de Araujo E.D., Karancsi T., Buday L., Tóvári J., Perczel A., Bush J.T., Keserű G.M., 2024
Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun. Chem.
https://doi.org/10.1038/s42004-024-01252-w
Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun. Chem.
https://doi.org/10.1038/s42004-024-01252-w
Batebi H., Pérez-Hernández G., Rahman S.N., Lan B., Kamprad A., Shi M., Speck D., Tiemann J.K.S., Guixà-González R., Reinhardt F., Stadler P.F., Papasergi-Scott M.M., Skiniotis G., Scheerer P., Kobilka B.K., Mathiesen J.M., Liu X., Hildebrand P.W., 2024
Mechanistic insights into G-protein coupling with an agonist-bound G-protein-coupled receptor.
Nat. Struct. Mol. Biol.
https://doi.org/10.1038/s41594-024-01334-2
Mechanistic insights into G-protein coupling with an agonist-bound G-protein-coupled receptor.
Nat. Struct. Mol. Biol.
https://doi.org/10.1038/s41594-024-01334-2
Nerín-Fonz F., Cournia Z., 2024
Machine learning approaches in predicting allosteric sites.
Curr. Opin. Struct. Biol.
https://doi.org/10.1016/j.sbi.2024.102774
Machine learning approaches in predicting allosteric sites.
Curr. Opin. Struct. Biol.
https://doi.org/10.1016/j.sbi.2024.102774
Lefebre J., Falk T., Ning Y., Rademacher C., 2024
Secondary sites of the C-type lectin-like fold.
Chem. Eur. J.
https://doi.org/10.1002/chem.202400660
Secondary sites of the C-type lectin-like fold.
Chem. Eur. J.
https://doi.org/10.1002/chem.202400660
Keeley A.B., Kopranovic A., Di Lorenzo V., Ábrányi-Balogh P., Jänsch N., Lai L.N., Petri L., Orgován Z., Pölöske D., Orlova A., Németh A.G., Desczyk C., Imre T., Bajusz D., Moriggl R., Meyer-Almes F.J., Keserü G.M., 2024
Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors.
J. Med. Chem.
https://doi.org/10.1021/acs.jmedchem.3c0177
Electrophilic MiniFrags Revealed Unprecedented Binding Sites for Covalent HDAC8 Inhibitors.
J. Med. Chem.
https://doi.org/10.1021/acs.jmedchem.3c0177
Makkonen K., Jännäri M., Crisóstomo L., Kuusi M., Patyra K., Melnyk V., Linnossuo V., Ojala J., Ravi R., Löf C., Mäkelä J.A., Miettinen P., Laakso S., Ojaniemi M., Jääskeläinen J., Laakso M., Bossowski F., Sawicka B., Stożek K., Bossowski A., Kleinau G., Scheerer P., FinnGen F., Reeve M.P., Kero J., 2024
Mechanisms of thyrotropin receptor-mediated phenotype variability deciphered by gene mutations and M453T-knockin model.
JCI Insight
https://doi.org/10.1172/jci.insight.167092
Mechanisms of thyrotropin receptor-mediated phenotype variability deciphered by gene mutations and M453T-knockin model.
JCI Insight
https://doi.org/10.1172/jci.insight.167092
Kleinau G., Ali A.H., Wiechert F., Szczepek M., Schmidt A., Spahn C.M.T., Liebscher I., Schöneberg T., Scheerer P., 2023
Intramolecular activity regulation of adhesion GPCRs in light of recent structural and evolutionary information.
Pharmacol. Res.
https://doi.org/10.1016/j.phrs.2023.106971
Intramolecular activity regulation of adhesion GPCRs in light of recent structural and evolutionary information.
Pharmacol. Res.
https://doi.org/10.1016/j.phrs.2023.106971
Papadourakis M., Sinenka H., Matricon P., Hénin J., Brannigan G., Pérez-Benito L., Pande V., van Vlijmen H., de Graaf C., Deflorian F., Tresadern G., Cecchini M., Cournia Z., 2023
Alchemical Free Energy Calculations on Membrane-Associated Proteins.
J. Chem. Theory. Comput.
https://doi.org/10.1021/acs.jctc.3c00365
Alchemical Free Energy Calculations on Membrane-Associated Proteins.
J. Chem. Theory. Comput.
https://doi.org/10.1021/acs.jctc.3c00365
Giesecke Y., Asimi V., Stulberg V., Kleinau G., Scheerer P., Koksch B., Grötzinger C., 2023
Is the Neuropeptide PEN a Ligand of GPR83?
Int. J. Mol. Sci.
https://doi.org/10.3390/ijms242015117
Is the Neuropeptide PEN a Ligand of GPR83?
Int. J. Mol. Sci.
https://doi.org/10.3390/ijms242015117
Kücükdisli M., Bel-Abed H., Cirillo D., Lo W.T., Efrém N.L., Horatscheck A., Perepelittchenko L., Prokofeva P., Ehret T.A.L., Radetzki S., Neuenschwander M., Specker E., Médard G., Müller S., Wilhelm S., Kuster B., von Kries J.P., Haucke V., Nazaré M., 2023
Structural Basis for Highly Selective Class II Alpha Phosphoinositide-3-Kinase Inhibition.
J. Med. Chem.
https://doi.org/10.1021/acs.jmedchem.3c01319
Structural Basis for Highly Selective Class II Alpha Phosphoinositide-3-Kinase Inhibition.
J. Med. Chem.
https://doi.org/10.1021/acs.jmedchem.3c01319
Monari L., Galentino K., Cecchini M., 2023
ChemFlow_py: a flexible toolkit for docking and rescoring.
J. Comput. Aided Mol. Des.
https://doi.org/10.1007/s10822-023-00527-z
ChemFlow_py: a flexible toolkit for docking and rescoring.
J. Comput. Aided Mol. Des.
https://doi.org/10.1007/s10822-023-00527-z
Goßen J., Ribeiro R.P., Bier D., Neumaier B., Carloni P., Giorgetti A., Rossetti G., 2023
AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology.
Chem. Sci.
https://doi.org/10.1039/D3SC02352D
AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology.
Chem. Sci.
https://doi.org/10.1039/D3SC02352D
Leusmann S., Ménová P., Shanin E., Titz A., Rademacher C., 2023
Glycomimetics for the inhibition and modulation of lectins.
Chem. Soc. Rev.
https://doi.org/10.1039/d2cs00954d
Glycomimetics for the inhibition and modulation of lectins.
Chem. Soc. Rev.
https://doi.org/10.1039/d2cs00954d
Bajusz D., Pándy-Szekeres G., Takács Á., de Araujo E.D., Keserű G.M., 2023
SH2db, an information system for the SH2 domain.
Nucleic Acids Res.
https://doi.org/10.1093/nar/gkad420
SH2db, an information system for the SH2 domain.
Nucleic Acids Res.
https://doi.org/10.1093/nar/gkad420
Smirnova J., Loerke J., Kleinau G., Schmidt A., Bürger J., Meyer E.H., Mielke T., Scheerer P., Bock R., Spahn C.M.T., Zoschke R., 2023
Structure of the actively translating plant 80S ribosome at 2.2 Å resolution.
Nat. Plants.
https://doi.org/10.1038/s41477-023-01407-y
Structure of the actively translating plant 80S ribosome at 2.2 Å resolution.
Nat. Plants.
https://doi.org/10.1038/s41477-023-01407-y
Barreto Gomes D.E., Galentino K., Sisquellas M., Monari L., Bouysset C., Cecchini M., 2023.
ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies.
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.2c00919
ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies.
J. Chem. Inf. Model.
https://doi.org/10.1021/acs.jcim.2c00919
Höpfner F., Paisdzior S., Reininghaus N., Sohail I., Scheerer P., Annibale P., Biebermann H., Kühnen P., 2022.
Evaluation of Pharmacological Rescue of Melanocortin-4 Receptor Nonsense Mutations by Aminoglycoside.
Life.
https://doi.org/10.3390/life12111793
Evaluation of Pharmacological Rescue of Melanocortin-4 Receptor Nonsense Mutations by Aminoglycoside.
Life.
https://doi.org/10.3390/life12111793
Kjølbye L.R., Pereira G.P., Bartocci A., Pannuzzo M., Albani S., Marchetto A., Jiménez-García B., Martin J., Rossetti G., Cecchini M., Wu S., Monticelli L., Souza P.C.T., 2022
Towards design of drugs and delivery systems with the Martini coarse-grained model.
QRB Discov.
https://doi.org/10.1017/qrd.2022.16
Towards design of drugs and delivery systems with the Martini coarse-grained model.
QRB Discov.
https://doi.org/10.1017/qrd.2022.16
Kotzampasi D.M., Premeti K., Papafotika A., Syropoulou V., Christoforidis S., Cournia Z., Leondaritis G., 2022.
The orchestrated signaling by PI3Kα and PTEN at the membrane interface.
Comput. Struct. Biotechnol. J.
https://doi.org/10.1016/j.csbj.2022.10.007
The orchestrated signaling by PI3Kα and PTEN at the membrane interface.
Comput. Struct. Biotechnol. J.
https://doi.org/10.1016/j.csbj.2022.10.007
Zhang H., Modenutti C., Nekkanti Y.P.K., Denis M., Bermejo I.A., Lefèbre J., Che K., Kim D., Kagelmacher M., Kurzbach D., Nazaré M., Rademacher C., 2022.
Identification of the Allosteric Binding Site for Thiazolopyrimidine on the C-Type Lectin Langerin.
ACS Chem. Biol.
https://doi.org/10.1021/acschembio.2c00626
Identification of the Allosteric Binding Site for Thiazolopyrimidine on the C-Type Lectin Langerin.
ACS Chem. Biol.
https://doi.org/10.1021/acschembio.2c00626
Schulze A.S., Kleinau G., Krakowsky R., Rochmann D., Das R., Worth C.L., Krumbholz P., Scheerer P., Stäubert C., 2022.
Evolutionary analyses reveal immune cell receptor GPR84 as a conserved receptor for bacteria-derived molecules.
iScience.
https://doi.org/10.1016/j.isci.2022.105087
Evolutionary analyses reveal immune cell receptor GPR84 as a conserved receptor for bacteria-derived molecules.
iScience.
https://doi.org/10.1016/j.isci.2022.105087
Reininghaus N., Paisdzior S., Höpfner F., Jyrch S., Cetindag C., Scheerer P., Kühnen P., Biebermann H., 2022.
A Setmelanotide-like Effect at MC4R Is Achieved by MC4R Dimer Separation.
Biomolecules.
https://doi.org/10.3390/biom12081119
A Setmelanotide-like Effect at MC4R Is Achieved by MC4R Dimer Separation.
Biomolecules.
https://doi.org/10.3390/biom12081119
Nemec K., Schihada H., Kleinau G., Zabel U., Grushevskyi E.O., Scheerer P., Lohse M.J., Maiellaro I., 2022.
Functional modulation of PTH1R activation and signaling by RAMP2.
Proc. Natl. Acad. Sci. U.S.A.
https://doi.org/10.1073/pnas.2122037119
Functional modulation of PTH1R activation and signaling by RAMP2.
Proc. Natl. Acad. Sci. U.S.A.
https://doi.org/10.1073/pnas.2122037119
Speck D., Kleinau G., Szczepek M., Kwiatkowski D., Catar R., Philippe A., Scheerer P., 2022.
Angiotensin and Endothelin Receptor Structures With Implications for Signaling Regulation and Pharmacological Targeting.
Front. Endocrinol.
https://doi.org/10.3389/fendo.2022.880002
Angiotensin and Endothelin Receptor Structures With Implications for Signaling Regulation and Pharmacological Targeting.
Front. Endocrinol.
https://doi.org/10.3389/fendo.2022.880002
Philippe A., Kleinau G., Gruner J., Wu S., Postpieszala D., Speck D., Heidecke H., Dowell S., Riemekasten G., Hildebrand P., Kamhieh-Milz J., Catar R., Szczepek M., Dragun D., Scheerer P., 2022.
Molecular Effects of Auto-Antibodies on Angiotensin II Type 1 Receptor Signaling and Cell Proliferation.
IJMS.
https://doi.org/10.3390/ijms23073984
Molecular Effects of Auto-Antibodies on Angiotensin II Type 1 Receptor Signaling and Cell Proliferation.
IJMS.
https://doi.org/10.3390/ijms23073984
BRFAA, Francho Nerín Fonz [ESR1]
F. Nerín-Fonz, Z. Cournia. Review of machine learning methods for investigating protein allostery. Biomedicine, Bioinformatics & Biotechnology Forum: Fostering Collaboration in Industry & Academia, Athens, Greece, 15-17 September 2023
F. Nerín-Fonz, Z. Cournia. Machine Learning for allosteric site prediction. International Society of Quantum Biology and Pharmacology President’s Meeting, Athens, Greece, 19-23 May 2024
F. Nerín-Fonz, Z. Cournia. Machine learning for allosteric site prediction. Biomedicine, Bioinformatics & Biotechnology Forum: Fostering Collaboration in Industry & Academia, Athens, Greece, 1-5 September 2024
UNIVIE, Jonathan Lefèbre [ESR2]
J. Lefèbre, J. Pipart, A. Volkamer, C. Rademacher. Conservation of Allosteric Secondary Binding Sites Across Human C-type Lectins. Eurocarb21, Paris, France, 9-13 July 2023
J. Lefèbre, M. Besch, J.O. Joswig, J. Pipart, B. G. Keller, A. Volkamer, C. Rademacher. Allosteric Modulation of DC-SIGN. 31st International Carbohydrate Symposium, Shanghai, China, 14-19 July 2024
University of Barcelona, Varbina Ivanova [ESR3]
V. Ivanova, R. Castaño, C. Galdeano, J. Juárez-Jiménez, X. Barril. Multiple-Copies Association Studies for Computational Binding Mode Elucidation of Fbw7 E3 Ligase Fragment Hits. 11th International BSC Severo Ochoa Doctoral Symposium, Barcelona, Spain, 7-8 May 2024
V. Ivanova, R. Castaño, C. Galdeano, J. Juárez-Jiménez, X. Barril. Computational binding mode elucidation of Fbw7 E3 ligase fragment hits through Multiple-copies Association Studies (MAS). 10th Annual CCPBioSim & MGMS 2024 Conference, Newcastle, England, 1-3 July 2024
V. Ivanova, R. Castaño, C. Galdeano, X. Barril, J. Juárez-Jiménez. Multiple-copies Association Studies (MAS) for Computational Binding Mode Elucidation of Fbw7 E3 Ligase Fragment Hits. XVIII EFMC International Symposium on Medicinal Chemistry, Rome, Italy, 1-5 September 2024
V. Ivanova, R. Castaño, C. Galdeano, X. Barril, J. Juárez-Jiménez. Multiple-copies Association Studies (MAS) for Computational Binding Mode Elucidation of Fbw7 E3 Ligase Fragment Hits. 11th EFMC Young Medicinal Chemists' Symposium, Rome, Italy, 5-6 September 2024
V. Ivanova, R. Castaño, C. Galdeano, X. Barril, J. Juárez-Jiménez. Computational binding mode elucidation of Fbw7 E3 ligase fragment hits through Multiple-copies Association Studies (MAS). 24th European Symposium on Quantitative Structure-Activity Relationship, Barcelona, Spain, 22-26 September 2024
University of Barcelona, Ozge Ergun [ESR4]
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, 12th Congress on Electronic Structure Principles and Applications ESPA, Vigo, Spain, 21-24 June 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, Computational Chemistry GRC, Castelldefels, Spain, 17-22 July 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, Institut de Química Teòrica i Computacional (IQTC) Meeting, Barcelona, Spain, 19-20 July 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, Jornada de Recerca de la Facultat de Farmàcia i Ciències de l’Alimentació, Barcelona, Spain, 19 October 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, 1a Reunio de Química Teòrica i Computacional (RQTC), Barcelona, Spain, 30-31 January 2023
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Förster Resonance Energy Transfer Applied to Drug Design, The International Congress of Quantum Chemistry (ICQC), Bratislava, Slovakia, 26 June-1 July 2023
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Förster Resonance Energy Transfer Applied to Drug Design, EuChemS CompChem, Thessaloniki, Greece, 27-31 August 2023
FZJ, Simone Mariani [ESR5]
S. Mariani, A.Marchetto, A. Rizzi P. Carloni G. Rossetti Predicting Binding Affinity and Kinetics in GPCR Oligomers: Insights from Enhanced Sampling Simulations. Understanding the function of G-Protein Coupled Receptors by atomistic and multiscale studies. CECAM-Lugano, Aula Magna, USI Lugano, Switzerland, September 23-25 2024.
S. Mariani, A.Marchetto, A. Rizzi P. Carloni G. Rossetti Predicting Binding Affinity and Kinetics in GPCR Oligomers: Insights from Enhanced Sampling Simulations. FINAL CONFERENCE OF THE HELMHOLTZ EUROPEAN PARTNERING PROJECT: “Innovative high-performance computing approaches for molecular neuromedicine“. Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428 Jülich, November 5-8 2024.
Charite, Sigrid Pedersen [ESR6]
S. Pedersen, D. Speck, M. Gallandi, P. Scheerer, Structural Elucidation of Activity Regulation at GPCRs Involved in Metabolism and Immune Responses, SFB1423 Structural Dynamics of GPCR Activation and Signalling (Vanderbilt-Leipzig University Partnership), Klosterhotel Nimbschen, Grimma, Germany, 07-08 May 2024
S. Pedersen, L. Rüggeberg, M. Gallandi, D. Speck, A. Koch, M. Szczepek, G. Kleinau, P. Scheerer, Structural Elucidation of Activity Regulation at MC4R, SFB1423 Structural Dynamics of GPCR Activation and Signalling (Vanderbilt-Leipzig University Partnership), Klosterhotel Nimbschen, Grimma, Germany, 02-03 December 2024
Nxera, Sonja Peter [ESR10]
Peter S, de Graaf C, Chen I, Computational elucidation of GPCR allosteric modulators, Strasbourg Summer School in Chemoinformatics, University of Strasbourg, 28th June 2022
Peter S, Bender B, Thomas M, Palló A, Bajusz D, Ferenczy G, Keserű G, O’Boyle N, Bottegoni G, Chen I, de Graaf C, Navigating the Orthosteric and Allosteric GPCR Pocketome for Structure-Based Drug Discovery, ACSMEDI-EFMC Medicinal Chemistry Frontiers 2023, Boston, USA, 12th June 2023
Peter S, Bender B, Thomas M, Palló A, Bajusz D, Ferenczy G, Keserű G, O’Boyle N, Bottegoni G, Chen I, de Graaf C, Navigating the Orthosteric and Allosteric GPCR Pocketome for Structure-Based Drug Discovery, Ninth Joint Sheffield Conference on Chemoinformatics, Sheffield, UK, 20th June 2023
Peter S, Bender B, Thomas M, Palló A, Bajusz D, Ferenczy G, Keserű G, O’Boyle N, Bottegoni G, Chen I, de Graaf C, Navigating the Orthosteric and Allosteric GPCR Pocketome for Structure-Based Drug Discovery, ESMEC, Urbino, Italy, 4th July 2023
Peter S, Siragusa L, Thomas M, Palomba T, Cross S, O’Boyle N, Bajusz D, Ferenczy G, Keserű G, Bottegoni G, Bender B, Chen I, de Graaf C, Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential, 9th RSC-BMCS/RSC-SCI Symposium on GPCRs in Medicinal Chemistry, Evotec Verona, 2nd October 2024.
Peter S, Siragusa L, Thomas M, Palomba T, Cross S, O’Boyle N, Bajusz D, Ferenczy G, Keserű G, Bottegoni G, Bender B, Chen I, de Graaf C, Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential, Autumn UK-QSAR 2024 Meeting, Oxford UK, 17th October 2024.
UNISTRA, Hryhory Sinenka [ESR11]
Sinenka H, Cecchini M, Rational design of agonists, antagonists and allosteric modulators of synaptic receptors: work in progress, Strasbourg Spring Science Days UMR 7177, University of Strasbourg, April 15 & 16 2024.
Merck, Léxane Fournier [ESR12]
L. Fournier, L. Toleikis, H. Kolmar, S. Becker. A Streamlined Approach to Identify Allosteric Single-Domain Antibodies, PEGS Europe: Protein & Antibody Engineering Summit, Lisbon, Portugal, 14-16 November 2023
L. Fournier, H. Kolmar, S. Becker. Discovery of Novel Potent Allosteric Heavy-chain Antibodies Inhibiting EGFR. Festival of Biologics USA, San Diego, 15-17 April 2024
L. Fournier, H. Kolmar, S. Becker. Discovery of Novel Potent Allosteric Heavy-chain Antibodies Inhibiting EGFR. Antibody Engineering and Therapeutics Europe, London, 4-6 Jun. 2024
L. Fournier, P. Arras, L. Pekar, H. Kolmar, S. Zielonka, L. Toleikis, S. Becker. Enhanced-targeting approach for NKp30-based NK cell engagers. PEGS Europe: Protein & Antibody Engineering Summit, Barcelona, Spain, 5-7 November 2024
UNIURB, David Sotillo Núñez [ESR14]
D. Sotillo-Núñez, G. Bottegoni. Automatic protocol to build, equilibrate and simulate Protein – membrane systems, ESMEC, Urbino, Italy, 4th July 2023
F. Nerín-Fonz, Z. Cournia. Review of machine learning methods for investigating protein allostery. Biomedicine, Bioinformatics & Biotechnology Forum: Fostering Collaboration in Industry & Academia, Athens, Greece, 15-17 September 2023
F. Nerín-Fonz, Z. Cournia. Machine Learning for allosteric site prediction. International Society of Quantum Biology and Pharmacology President’s Meeting, Athens, Greece, 19-23 May 2024
F. Nerín-Fonz, Z. Cournia. Machine learning for allosteric site prediction. Biomedicine, Bioinformatics & Biotechnology Forum: Fostering Collaboration in Industry & Academia, Athens, Greece, 1-5 September 2024
UNIVIE, Jonathan Lefèbre [ESR2]
J. Lefèbre, J. Pipart, A. Volkamer, C. Rademacher. Conservation of Allosteric Secondary Binding Sites Across Human C-type Lectins. Eurocarb21, Paris, France, 9-13 July 2023
J. Lefèbre, M. Besch, J.O. Joswig, J. Pipart, B. G. Keller, A. Volkamer, C. Rademacher. Allosteric Modulation of DC-SIGN. 31st International Carbohydrate Symposium, Shanghai, China, 14-19 July 2024
University of Barcelona, Varbina Ivanova [ESR3]
V. Ivanova, R. Castaño, C. Galdeano, J. Juárez-Jiménez, X. Barril. Multiple-Copies Association Studies for Computational Binding Mode Elucidation of Fbw7 E3 Ligase Fragment Hits. 11th International BSC Severo Ochoa Doctoral Symposium, Barcelona, Spain, 7-8 May 2024
V. Ivanova, R. Castaño, C. Galdeano, J. Juárez-Jiménez, X. Barril. Computational binding mode elucidation of Fbw7 E3 ligase fragment hits through Multiple-copies Association Studies (MAS). 10th Annual CCPBioSim & MGMS 2024 Conference, Newcastle, England, 1-3 July 2024
V. Ivanova, R. Castaño, C. Galdeano, X. Barril, J. Juárez-Jiménez. Multiple-copies Association Studies (MAS) for Computational Binding Mode Elucidation of Fbw7 E3 Ligase Fragment Hits. XVIII EFMC International Symposium on Medicinal Chemistry, Rome, Italy, 1-5 September 2024
V. Ivanova, R. Castaño, C. Galdeano, X. Barril, J. Juárez-Jiménez. Multiple-copies Association Studies (MAS) for Computational Binding Mode Elucidation of Fbw7 E3 Ligase Fragment Hits. 11th EFMC Young Medicinal Chemists' Symposium, Rome, Italy, 5-6 September 2024
V. Ivanova, R. Castaño, C. Galdeano, X. Barril, J. Juárez-Jiménez. Computational binding mode elucidation of Fbw7 E3 ligase fragment hits through Multiple-copies Association Studies (MAS). 24th European Symposium on Quantitative Structure-Activity Relationship, Barcelona, Spain, 22-26 September 2024
University of Barcelona, Ozge Ergun [ESR4]
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, 12th Congress on Electronic Structure Principles and Applications ESPA, Vigo, Spain, 21-24 June 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, Computational Chemistry GRC, Castelldefels, Spain, 17-22 July 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, Institut de Química Teòrica i Computacional (IQTC) Meeting, Barcelona, Spain, 19-20 July 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, Jornada de Recerca de la Facultat de Farmàcia i Ciències de l’Alimentació, Barcelona, Spain, 19 October 2022
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Characterizing Drug Binding Through Förster Resonance Energy Transfer, 1a Reunio de Química Teòrica i Computacional (RQTC), Barcelona, Spain, 30-31 January 2023
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Förster Resonance Energy Transfer Applied to Drug Design, The International Congress of Quantum Chemistry (ICQC), Bratislava, Slovakia, 26 June-1 July 2023
O. Ergun, M. Castell, X. Barril, C. Galdeano, C. Curutchet, Förster Resonance Energy Transfer Applied to Drug Design, EuChemS CompChem, Thessaloniki, Greece, 27-31 August 2023
FZJ, Simone Mariani [ESR5]
S. Mariani, A.Marchetto, A. Rizzi P. Carloni G. Rossetti Predicting Binding Affinity and Kinetics in GPCR Oligomers: Insights from Enhanced Sampling Simulations. Understanding the function of G-Protein Coupled Receptors by atomistic and multiscale studies. CECAM-Lugano, Aula Magna, USI Lugano, Switzerland, September 23-25 2024.
S. Mariani, A.Marchetto, A. Rizzi P. Carloni G. Rossetti Predicting Binding Affinity and Kinetics in GPCR Oligomers: Insights from Enhanced Sampling Simulations. FINAL CONFERENCE OF THE HELMHOLTZ EUROPEAN PARTNERING PROJECT: “Innovative high-performance computing approaches for molecular neuromedicine“. Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428 Jülich, November 5-8 2024.
Charite, Sigrid Pedersen [ESR6]
S. Pedersen, D. Speck, M. Gallandi, P. Scheerer, Structural Elucidation of Activity Regulation at GPCRs Involved in Metabolism and Immune Responses, SFB1423 Structural Dynamics of GPCR Activation and Signalling (Vanderbilt-Leipzig University Partnership), Klosterhotel Nimbschen, Grimma, Germany, 07-08 May 2024
S. Pedersen, L. Rüggeberg, M. Gallandi, D. Speck, A. Koch, M. Szczepek, G. Kleinau, P. Scheerer, Structural Elucidation of Activity Regulation at MC4R, SFB1423 Structural Dynamics of GPCR Activation and Signalling (Vanderbilt-Leipzig University Partnership), Klosterhotel Nimbschen, Grimma, Germany, 02-03 December 2024
Nxera, Sonja Peter [ESR10]
Peter S, de Graaf C, Chen I, Computational elucidation of GPCR allosteric modulators, Strasbourg Summer School in Chemoinformatics, University of Strasbourg, 28th June 2022
Peter S, Bender B, Thomas M, Palló A, Bajusz D, Ferenczy G, Keserű G, O’Boyle N, Bottegoni G, Chen I, de Graaf C, Navigating the Orthosteric and Allosteric GPCR Pocketome for Structure-Based Drug Discovery, ACSMEDI-EFMC Medicinal Chemistry Frontiers 2023, Boston, USA, 12th June 2023
Peter S, Bender B, Thomas M, Palló A, Bajusz D, Ferenczy G, Keserű G, O’Boyle N, Bottegoni G, Chen I, de Graaf C, Navigating the Orthosteric and Allosteric GPCR Pocketome for Structure-Based Drug Discovery, Ninth Joint Sheffield Conference on Chemoinformatics, Sheffield, UK, 20th June 2023
Peter S, Bender B, Thomas M, Palló A, Bajusz D, Ferenczy G, Keserű G, O’Boyle N, Bottegoni G, Chen I, de Graaf C, Navigating the Orthosteric and Allosteric GPCR Pocketome for Structure-Based Drug Discovery, ESMEC, Urbino, Italy, 4th July 2023
Peter S, Siragusa L, Thomas M, Palomba T, Cross S, O’Boyle N, Bajusz D, Ferenczy G, Keserű G, Bottegoni G, Bender B, Chen I, de Graaf C, Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential, 9th RSC-BMCS/RSC-SCI Symposium on GPCRs in Medicinal Chemistry, Evotec Verona, 2nd October 2024.
Peter S, Siragusa L, Thomas M, Palomba T, Cross S, O’Boyle N, Bajusz D, Ferenczy G, Keserű G, Bottegoni G, Bender B, Chen I, de Graaf C, Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential, Autumn UK-QSAR 2024 Meeting, Oxford UK, 17th October 2024.
UNISTRA, Hryhory Sinenka [ESR11]
Sinenka H, Cecchini M, Rational design of agonists, antagonists and allosteric modulators of synaptic receptors: work in progress, Strasbourg Spring Science Days UMR 7177, University of Strasbourg, April 15 & 16 2024.
Merck, Léxane Fournier [ESR12]
L. Fournier, L. Toleikis, H. Kolmar, S. Becker. A Streamlined Approach to Identify Allosteric Single-Domain Antibodies, PEGS Europe: Protein & Antibody Engineering Summit, Lisbon, Portugal, 14-16 November 2023
L. Fournier, H. Kolmar, S. Becker. Discovery of Novel Potent Allosteric Heavy-chain Antibodies Inhibiting EGFR. Festival of Biologics USA, San Diego, 15-17 April 2024
L. Fournier, H. Kolmar, S. Becker. Discovery of Novel Potent Allosteric Heavy-chain Antibodies Inhibiting EGFR. Antibody Engineering and Therapeutics Europe, London, 4-6 Jun. 2024
L. Fournier, P. Arras, L. Pekar, H. Kolmar, S. Zielonka, L. Toleikis, S. Becker. Enhanced-targeting approach for NKp30-based NK cell engagers. PEGS Europe: Protein & Antibody Engineering Summit, Barcelona, Spain, 5-7 November 2024
UNIURB, David Sotillo Núñez [ESR14]
D. Sotillo-Núñez, G. Bottegoni. Automatic protocol to build, equilibrate and simulate Protein – membrane systems, ESMEC, Urbino, Italy, 4th July 2023
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This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 956314.
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