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Accelerated Early staGe drug diScovery

Deliverables

Report 1 about Public Engagement Activities

Report about Public Engagement Activities

Announcement of the Supervisory Board

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

Searching for OpenAIRE data...

Publications

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


Published in: ISSN 1433-7851
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

Author(s): 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
Published in: PLOS ONE, Issue 13/4, 2018, Page(s) e0195011, ISSN 1932-6203
DOI: 10.1371/journal.pone.0195011

β-Carbolinone Analogues from the Ugi Silver Mine


Published in: ISSN 1434-193X
DOI: 10.1002/ejoc.201800557

Detecting ligand interactions in real time on living bacterial cells

Author(s): João Crispim Encarnação, Tim Schulte, Adnane Achour, Hanna Björkelund, Karl Andersson
Published in: Applied Microbiology and Biotechnology, Issue 102/9, 2018, Page(s) 4193-4201, ISSN 0175-7598
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

Author(s): 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
Published in: ACS Chemical Biology, Issue 15/1, 2019, Page(s) 262-271, ISSN 1554-8929
DOI: 10.1021/acschembio.9b00893

Oligomeric protein interference validates druggability of aspartate interconversion in Plasmodium falciparum

Author(s): 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
Published in: MicrobiologyOpen, Issue 8/7, 2018, Page(s) online, ISSN 2045-8827
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

Author(s): 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
Published in: Scientific Reports, Issue 9/1, 2019, Page(s) 9, Article number: 13, ISSN 2045-2322
DOI: 10.1038/s41598-018-36788-0

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


Published in: ISSN 0753-3322
DOI: 10.1016/j.biopha.2019.108725

Rapid approach to complex boronic acids

Author(s): 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
Published in: Science Advances, Issue 5/7, 2019, Page(s) eaaw4607, ISSN 2375-2548
DOI: 10.1126/sciadv.aaw4607

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

Author(s): Qian Wang, Angelina Osipyan, Markella Konstantinidou, Roberto Butera, Kumchok C. Mgimpatsang, Svitlana V. Shishkina, Alexander Dömling
Published in: The Journal of Organic Chemistry, Issue 84/18, 2019, Page(s) 12148-12156, ISSN 0022-3263
DOI: 10.1021/acs.joc.9b01258

PROTACs– a game-changing technology

Author(s): Markella Konstantinidou, Jingyao Li, Bidong Zhang, Zefeng Wang, Shabnam Shaabani, Frans Ter Brake, Khaled Essa, Alexander Dömling
Published in: Expert Opinion on Drug Discovery, Issue 14/12, 2019, Page(s) 1255-1268, ISSN 1746-0441
DOI: 10.1080/17460441.2019.1659242

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

Author(s): Qian Wang, Kumchok C. Mgimpatsang, Markella Konstantinidou, Svitlana V. Shishkina, Alexander Dömling
Published in: Organic Letters, Issue 21/18, 2019, Page(s) 7320-7323, ISSN 1523-7060
DOI: 10.1021/acs.orglett.9b02614

Glutarimide Alkaloids Through Multicomponent Reaction Chemistry


Published in: ISSN 1434-193X
DOI: 10.1002/ejoc.201801276

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Author(s): Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
Published in: Chemical Reviews, Issue 119/18, 2019, Page(s) 10520-10594, ISSN 0009-2665
DOI: 10.1021/acs.chemrev.8b00728

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

Author(s): 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
Published in: Journal of Medicinal Chemistry, Issue 63/2, 2020, Page(s) 847-879, ISSN 0022-2623
DOI: 10.1021/acs.jmedchem.9b01876

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Author(s): Francesca Grisoni, Daniel Merk, Ryan Byrne, Gisbert Schneider
Published in: Scientific Reports, Issue 8/1, 2018, Page(s) 8, Article number: 16469, ISSN 2045-2322
DOI: 10.1038/s41598-018-34677-0

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

Author(s): R. Fino, R. Byrne, C.A. Softley, M. Sattler, G. Schneider, G.M. Popowicz
Published in: Computational and Structural Biotechnology Journal, Issue 18, 2020, Page(s) 603-611, ISSN 2001-0370
DOI: 10.1016/j.csbj.2020.02.015

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

Author(s): Ekaterina L. Ratkova, Maciej Dawidowski, Valeria Napolitano, Grzegorz Dubin, Roberto Fino, Michael S. Ostertag, Michael Sattler, Grzegorz Popowicz, Igor V. Tetko
Published in: Chemical Communications, Issue "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
DOI: 10.1039/c9cc07714f

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

Author(s): 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
Published in: Journal of Medicinal Chemistry, Issue 63/3, 2020, Page(s) 1156-1177, ISSN 0022-2623
DOI: 10.1021/acs.jmedchem.9b01492

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

Author(s): 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
Published in: Antimicrobial Agents and Chemotherapy, Issue 64/6, 2020, Page(s) online, ISSN 0066-4804
DOI: 10.1128/aac.00123-20

Rapid Discovery of Aspartyl Protease Inhibitors Using an Anchoring Approach


Published in: ISSN 1860-7179
DOI: 10.1002/cmdc.202000024

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

Author(s): Giulia Opassi, Helena Nordström, Arne Lundin, Valeria Napolitano, Francesca Magari, Tom Dzus, Gerhard Klebe, U. Helena Danielson
Published in: Protein Science, Issue 29/4, 2020, Page(s) 977-989, ISSN 0961-8368
DOI: 10.1002/pro.3834

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

Author(s): Zarganes-Tzitzikas T, Konstantinidou M, Gao Y, Krzemien D, Zak K, Dubin G, Holak TA, Dömling A
Published in: Expert Opin Ther Pat, Issue 26(9), 2016, Page(s) 973-7, ISSN 1354-3776
DOI: 10.1080/13543776.2016.1206527

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

Author(s): 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
Published in: FEBS Letters, Issue 591/16, 2017, Page(s) 2449-2457, ISSN 0014-5793
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

Author(s): 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
Published in: Journal of Medicinal Chemistry, Issue 59/19, 2016, Page(s) 9140-9149, ISSN 0022-2623
DOI: 10.1021/acs.jmedchem.6b01046

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

Author(s): Jo�o Encarna��o, Pavel Barta, Torgny Fornstedt, Karl Andersson
Published in: Biomedical Reports, Issue Vol. 7 Issue 5, 2017, Page(s) 400-406, ISSN 2049-9434
DOI: 10.3892/br.2017.982

In Silico Target Prediction for Small Molecules

Author(s): Ryan Byrne, Gisbert Schneider
Published in: Systems Chemical Biology - Methods and Protocols, Issue 1888, 2019, Page(s) 273-309
DOI: 10.1007/978-1-4939-8891-4_16