Accelerated Early staGe drug diScovery

Livrables

Report 1 about Public Engagement Activities

Report about Public Engagement Activities

The Supervisory Board will consist of the Executive Board, the Advisory Board, the Education Board, the project manager and one fellow

Report 2 about Public Engagement Activities

Report about Public engagement activities

AEGIS Newsletter 2

Annual Newsletter reporting on AEGIS results

AEGIS Newsletter 3

Annual Newsletter reporting on AEGIS results

AEGIS Newsletter 1

Annual Newsletter reporting on AEGIS results

Schools 1

Report about the Schools of the 1st Year

Method development induced pockets

Methodology to induce pockets or stabilize transient conformational states by fragments

Web-based MCR platform

Web-based platform for the public use of the MCR-based fragment library, including reaction pathway tools

Schools 2

Report about the Schools of the 2nd Year

Optimized library

Unified, annotated virtual library available to consortium members, de-novo exploratory library

Virtual screening & de novo design

Novel effector strategies for virtual screening models including flexibility and transient hot spots

Schools 3

Report about the Schools of the 3rd Year

Transient features extraction

Detection of transient features for ligand optimization

Publications

Immune Checkpoint PD-1/PD-L1: Is There Life Beyond Antibodies?

Auteurs: Markella Konstantinidou, Tryfon Zarganes-Tzitzikas, Katarzyna Magiera-Mularz, Tad A. Holak, Alexander Dömling
Publié dans: Angewandte Chemie International Edition, Numéro 57/18, 2018, Page(s) 4840-4848, ISSN 1433-7851
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201710407

Oligomeric interfaces as a tool in drug discovery: Specific interference with activity of malate dehydrogenase of Plasmodium falciparum in vitro

Auteurs: Sergey Lunev, Sabine Butzloff, Atilio R. Romero, Marleen Linzke, Fernando A. Batista, Kamila A. Meissner, Ingrid B. Müller, Alaa Adawy, Carsten Wrenger, Matthew R. Groves
Publié dans: PLOS ONE, Numéro 13/4, 2018, Page(s) e0195011, ISSN 1932-6203
Éditeur: Public Library of Science
DOI: 10.1371/journal.pone.0195011

β-Carbolinone Analogues from the Ugi Silver Mine

Auteurs: Rudrakshula Madhavachary, Naganaboina Naveen, Yuanze Wang, Qian Wang, Markella Konstantinidou, Alexander Dömling
Publié dans: European Journal of Organic Chemistry, Numéro 2018/24, 2018, Page(s) 3139-3143, ISSN 1434-193X
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201800557

Detecting ligand interactions in real time on living bacterial cells

Auteurs: João Crispim Encarnação, Tim Schulte, Adnane Achour, Hanna Björkelund, Karl Andersson
Publié dans: Applied Microbiology and Biotechnology, Numéro 102/9, 2018, Page(s) 4193-4201, ISSN 0175-7598
Éditeur: Springer Verlag
DOI: 10.1007/s00253-018-8919-3

Adoption of a Turn Conformation Drives the Binding Affinity of p53 C-Terminal Domain Peptides to 14-3-3σ

Auteurs: Ave Kuusk, João Filipe Neves, Kenny Bravo-Rodriguez, Anders Gunnarsson, Yasser B. Ruiz-Blanco, Michael Ehrmann, Hongming Chen, Isabelle Landrieu, Elsa Sanchez-Garcia, Helen Boyd, Christian Ottmann, Richard G. Doveston
Publié dans: ACS Chemical Biology, Numéro 15/1, 2019, Page(s) 262-271, ISSN 1554-8929
Éditeur: American Chemical Society
DOI: 10.1021/acschembio.9b00893

Oligomeric protein interference validates druggability of aspartate interconversion in Plasmodium falciparum

Auteurs: Fernando A. Batista, Soraya S. Bosch, Sabine Butzloff, Sergey Lunev, Kamila A. Meissner, Marleen Linzke, Atilio R. Romero, Chao Wang, Ingrid B. Müller, Alexander S. S. Dömling, Matthew R. Groves, Carsten Wrenger
Publié dans: MicrobiologyOpen, Numéro 8/7, 2018, Page(s) online, ISSN 2045-8827
Éditeur: John Wiley and Sons Inc.
DOI: 10.1002/mbo3.779

The (R)-enantiomer of the 6-chromanol derivate SUL-121 improves renal graft perfusion via antagonism of the α1-adrenoceptor

Auteurs: D. Nakladal, H. Buikema, A. Reyes Romero, S. P. H. Lambooy, J. Bouma, G. Krenning, P. Vogelaar, A. C. van der Graaf, M. R. Groves, J. Kyselovic, R. H. Henning, L. E. Deelman
Publié dans: Scientific Reports, Numéro 9/1, 2019, Page(s) 9, Article number: 13, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/s41598-018-36788-0

Sequential Multicomponent Synthesis of 2-(Imidazo[1,5-α]pyridin-1-yl)-1,3,4-Oxadiazoles

Auteurs: Santosh Kurhade, Markella Konstantinidou, Fandi Sutanto, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Publié dans: European Journal of Organic Chemistry, Numéro 2019/10, 2019, Page(s) 2029-2034, ISSN 1434-193X
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201801880

Production of “biobetter” variants of glucarpidase with enhanced enzyme activity

Auteurs: Alanod D. Al-Qahtani, Sara S. Bashraheel, Fatma B. Rashidi, C. David O’Connor, Atilio Reyes Romero, Alexander Domling, Sayed K. Goda
Publié dans: Biomedicine & Pharmacotherapy, Numéro 112, 2019, Page(s) 108725, ISSN 0753-3322
Éditeur: Elsevier Masson
DOI: 10.1016/j.biopha.2019.108725

Rapid approach to complex boronic acids

Auteurs: Constantinos G. Neochoritis, Shabnam Shaabani, Maryam Ahmadianmoghaddam, Tryfon Zarganes-Tzitzikas, Li Gao, Michaela Novotná, Tatiana Mitríková, Atilio Reyes Romero, Marina Ika Irianti, Ruixue Xu, Joe Olechno, Richard Ellson, Victoria Helan, Michael Kossenjans, Matthew R. Groves, Alexander Dömling
Publié dans: Science Advances, Numéro 5/7, 2019, Page(s) eaaw4607, ISSN 2375-2548
Éditeur: https://www.aaas.org/
DOI: 10.1126/sciadv.aaw4607

Pd-Catalyzed de Novo Assembly of Diversely Substituted Indole-Fused Polyheterocycles

Auteurs: Qian Wang, Angelina Osipyan, Markella Konstantinidou, Roberto Butera, Kumchok C. Mgimpatsang, Svitlana V. Shishkina, Alexander Dömling
Publié dans: The Journal of Organic Chemistry, Numéro 84/18, 2019, Page(s) 12148-12156, ISSN 0022-3263
Éditeur: American Chemical Society
DOI: 10.1021/acs.joc.9b01258

PROTACs– a game-changing technology

Auteurs: Markella Konstantinidou, Jingyao Li, Bidong Zhang, Zefeng Wang, Shabnam Shaabani, Frans Ter Brake, Khaled Essa, Alexander Dömling
Publié dans: Expert Opinion on Drug Discovery, Numéro 14/12, 2019, Page(s) 1255-1268, ISSN 1746-0441
Éditeur: Informa Healthcare
DOI: 10.1080/17460441.2019.1659242

Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin

Auteurs: Varsha R. Jumde, Milon Mondal, Robin M. Gierse, M. Yagiz Unver, Francesca Magari, Roos C. W. van Lier, Andreas Heine, Gerhard Klebe, Anna K. H. Hirsch
Publié dans: ChemMedChem, Numéro 13/21, 2018, Page(s) 2266-2270, ISSN 1860-7179
Éditeur: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.201800446

1,3,4-Oxadiazoles by Ugi-Tetrazole and Huisgen Reaction

Auteurs: Qian Wang, Kumchok C. Mgimpatsang, Markella Konstantinidou, Svitlana V. Shishkina, Alexander Dömling
Publié dans: Organic Letters, Numéro 21/18, 2019, Page(s) 7320-7323, ISSN 1523-7060
Éditeur: American Chemical Society
DOI: 10.1021/acs.orglett.9b02614

Glutarimide Alkaloids Through Multicomponent Reaction Chemistry

Auteurs: Markella Konstantinidou, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuscik, Alexander Dömling
Publié dans: European Journal of Organic Chemistry, Numéro 2018/47, 2018, Page(s) 6714-6719, ISSN 1434-193X
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201801276

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Auteurs: Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
Publié dans: Chemical Reviews, Numéro 119/18, 2019, Page(s) 10520-10594, ISSN 0009-2665
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemrev.8b00728

Fragments as Novel Starting Points for tRNA‐Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies

Auteurs: Engi Hassaan, Per‐Olof Eriksson, Stefan Geschwindner, Andreas Heine, Gerhard Klebe
Publié dans: ChemMedChem, Numéro 15/3, 2020, Page(s) 324-337, ISSN 1860-7179
Éditeur: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.201900604

Structure–Activity Relationship in Pyrazolo[4,3- c ]pyridines, First Inhibitors of PEX14–PEX5 Protein–Protein Interaction with Trypanocidal Activity

Auteurs: Maciej Dawidowski, Vishal C. Kalel, Valeria Napolitano, Roberto Fino, Kenji Schorpp, Leonidas Emmanouilidis, Dominik Lenhart, Michael Ostertag, Marcel Kaiser, Marta Kolonko, Bettina Tippler, Wolfgang Schliebs, Grzegorz Dubin, Pascal Mäser, Igor V. Tetko, Kamyar Hadian, Oliver Plettenburg, Ralf Erdmann, Michael Sattler, Grzegorz M. Popowicz
Publié dans: Journal of Medicinal Chemistry, Numéro 63/2, 2020, Page(s) 847-879, ISSN 0022-2623
Éditeur: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01876

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Auteurs: Francesca Grisoni, Daniel Merk, Ryan Byrne, Gisbert Schneider
Publié dans: Scientific Reports, Numéro 8/1, 2018, Page(s) 8, Article number: 16469, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/s41598-018-34677-0

Auteurs: Lukas Friedrich, Ryan Byrne, Aaron Treder, Inderjeet Singh, Christoph Bauer, Thomas Gudermann, Michael Mederos y Schnitzler, Ursula Storch, Gisbert Schneider
Publié dans: ChemMedChem, Numéro online, 2020, Page(s) online, ISSN 1860-7179
Éditeur: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.202000017

Introducing the CSP Analyzer: A novel Machine Learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening

Auteurs: R. Fino, R. Byrne, C.A. Softley, M. Sattler, G. Schneider, G.M. Popowicz
Publié dans: Computational and Structural Biotechnology Journal, Numéro 18, 2020, Page(s) 603-611, ISSN 2001-0370
Éditeur: Elsevier
DOI: 10.1016/j.csbj.2020.02.015

Water envelope has a critical impact on the design of protein–protein interaction inhibitors

Auteurs: Ekaterina L. Ratkova, Maciej Dawidowski, Valeria Napolitano, Grzegorz Dubin, Roberto Fino, Michael S. Ostertag, Michael Sattler, Grzegorz Popowicz, Igor V. Tetko
Publié dans: Chemical Communications, Numéro "https://pubs.rsc.org/en/content/articlelanding/2020/cc/c9cc07714f#!divAbstract", 2020, Page(s) "https://pubs.rsc.org/en/content/articlelanding/2020/cc/c9cc07714f#!divAbstract", ISSN 1359-7345
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9cc07714f

The photo‐catalysed thiol‐ene reaction: a new tag to yield fast, selective and irreversible paramagnetic tagging of proteins

Auteurs: Maxime Denis, Charlotte Softley, Stefano Giuntini, Matteo Gentili, Enrico Ravera, Giacomo Parigi, Marco Fragai, Grzegorz Popowicz, Michael Sattler, Claudio Luchinat, Linda Cerofolini, Cristina Nativi
Publié dans: ChemPhysChem, Numéro https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000071, 2020, Page(s) https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000071, ISSN 1439-4235
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202000071

Developing Inhibitors of the p47phox–p22phox Protein–Protein Interaction by Fragment-Based Drug Discovery

Auteurs: Sara Marie Øie Solbak, Jie Zang, Dilip Narayanan, Lars Jakobsen Høj, Saskia Bucciarelli, Charlotte Softley, Sebastian Meier, Annette Eva Langkilde, Charlotte Held Gotfredsen, Michael Sattler, Anders Bach
Publié dans: Journal of Medicinal Chemistry, Numéro 63/3, 2020, Page(s) 1156-1177, ISSN 0022-2623
Éditeur: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01492

Structure and Molecular Recognition Mechanism of IMP-13 Metallo-β-Lactamase

Auteurs: Charlotte A. Softley, Krzysztof M. Zak, Mark J. Bostock, Roberto Fino, Richard Xu Zhou, Marta Kolonko, Ramona Mejdi-Nitiu, Hannelore Meyer, Michael Sattler, Grzegorz M. Popowicz
Publié dans: Antimicrobial Agents and Chemotherapy, Numéro 64/6, 2020, Page(s) online, ISSN 0066-4804
Éditeur: American Society for Microbiology
DOI: 10.1128/aac.00123-20

Rapid Discovery of Aspartyl Protease Inhibitors Using an Anchoring Approach

Auteurs: Markella Konstantinidou, Francesca Magari, Fandi Sutanto, Jörg Haupenthal, Varsha R. Jumde, M. Yagiz Ünver, Andreas Heine, Carlos Jamie Camacho, Anna K. H. Hirsch, Gerhard Klebe, Alexander Dömling
Publié dans: ChemMedChem, Numéro online, 2020, Page(s) online, ISSN 1860-7179
Éditeur: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cmdc.202000024

Establishing Trypanosoma cruzi farnesyl pyrophosphate synthase as a viable target for biosensor driven fragment‐based lead discovery

Auteurs: Giulia Opassi, Helena Nordström, Arne Lundin, Valeria Napolitano, Francesca Magari, Tom Dzus, Gerhard Klebe, U. Helena Danielson
Publié dans: Protein Science, Numéro 29/4, 2020, Page(s) 977-989, ISSN 0961-8368
Éditeur: Cold Spring Harbor Laboratory Press
DOI: 10.1002/pro.3834

Inhibitors of programmed cell death 1 (PD-1): a patent review (2010-2015)

Auteurs: Zarganes-Tzitzikas T, Konstantinidou M, Gao Y, Krzemien D, Zak K, Dubin G, Holak TA, Dömling A
Publié dans: Expert Opin Ther Pat, Numéro 26(9), 2016, Page(s) 973-7, ISSN 1354-3776
Éditeur: Ashley Publications Ltd.
DOI: 10.1080/13543776.2016.1206527

Small-molecule stabilization of the p53 - 14-3-3 protein-protein interaction

Auteurs: Richard G. Doveston, Ave Kuusk, Sebastian A. Andrei, Seppe Leysen, Qing Cao, Maria P. Castaldi, Adam Hendricks, Luc Brunsveld, Hongming Chen, Helen Boyd, Christian Ottmann
Publié dans: FEBS Letters, Numéro 591/16, 2017, Page(s) 2449-2457, ISSN 0014-5793
Éditeur: Elsevier BV
DOI: 10.1002/1873-3468.12723

Synthesis and Enantiomeric Separation of a Novel Spiroketal Derivative: A Potent Human Telomerase Inhibitor with High in Vitro Anticancer Activity

Auteurs: Maria Pia Fuggetta, Antonella De Mico, Andrea Cottarelli, Franco Morelli, Manuela Zonfrillo, Fausta Ulgheri, Paola Peluso, Alberto Mannu, Francesco Deligia, Mauro Marchetti, Giovanni Roviello, Atilio Reyes Romero, Alexander Dömling, Pietro Spanu
Publié dans: Journal of Medicinal Chemistry, Numéro 59/19, 2016, Page(s) 9140-9149, ISSN 0022-2623
Éditeur: American Chemical Society
DOI: 10.1021/acs.jmedchem.6b01046

Impact of assay temperature on antibody binding characteristics in living cells: A case study

Auteurs: Joï¿½o Encarnaï¿½ï¿½o, Pavel Barta, Torgny Fornstedt, Karl Andersson
Publié dans: Biomedical Reports, Numéro Vol. 7 Numéro 5, 2017, Page(s) 400-406, ISSN 2049-9434
Éditeur: Spandidos Publications
DOI: 10.3892/br.2017.982

In Silico Target Prediction for Small Molecules

Auteurs: Ryan Byrne, Gisbert Schneider
Publié dans: Systems Chemical Biology - Methods and Protocols, Numéro 1888, 2019, Page(s) 273-309, ISBN 978-1-4939-8890-7
Éditeur: Springer New York
DOI: 10.1007/978-1-4939-8891-4_16

Livrables

Publications

Partager cette page

Télécharger