Publications
Niu, Z. ; Prade, E. ; Malideli, E. ; Hille, K. ; Jussupow, A. ; Mideksa, Y.G. ; Yan, L.M. ; Qian, C. ; Fleisch, M. ; Messias, A.C. ; Sarkar, R. ; Sattler, M. ; Lamb, D.C. ; Feige, M.J. ; Camilloni, C. ; Kapurniotu, A. ; Reif, B.
Structural insight into IAPP-derived amyloid inhibitors and their mechanism of action.Tetko, I.V. ; Engkvist, O.
From Big Data to Artificial Intelligence: Chemoinformatics meets new challenges.Sarkar, R.
Chapter 14: Singlet-assisted exchange NMR spectroscopy.Calonaci, N. ; Jones, A. ; Cuturello, F. ; Sattler, M. ; Bussi, G.
Machine learning a model for RNA structure prediction.Zaucha, J. ; Softley, C. ; Sattler, M. ; Frishman, D. ; Popowicz, G.M.
Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.Pradhan, T. ; Annamalai, K. ; Sarkar, R. ; Huhn, S. ; Hegenbart, U. ; Schönland, S. ; Fändrich, M. ; Reif, B.
Seeded fibrils of the germline variant of human λ-III immunoglobulin light chain FOR005 have a similar core as patient fibrils with reduced stability.Tetko, I.V. ; Karpov, P. ; Van Deursen, R. ; Godin, G.
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis.Xue, K. ; Sarkar, R. ; Lalli, D. ; Koch, B. ; Pintacuda, G. ; Tosner, Z. ; Reif, B.
Impact of magnetic field strength on resolution and sensitivity of proton resonances in biological solids.Donau, C. ; Späth, F. ; Sosson, M. ; Kriebisch, B.A.K. ; Schnitter, F. ; Tena-Solsona, M. ; Kang, H.-S. ; Salibi, E. ; Sattler, M. ; Mutschler, H. ; Boekhoven, J.
Active coacervate droplets as a model for membraneless organelles and protocells.Jagtap, P.K. ; Kubelka, T. ; Soni, K. ; Will, C.L. ; Garg, D. ; Sippel, C. ; Kapp, T.G. ; Potukuchi, H.K. ; Schorpp, K.K. ; Hadian, K. ; Kessler, H. ; Lührmann, R. ; Hausch, F. ; Bach, T. ; Sattler, M.
Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly.Jussupow, A. ; Messias, A.C. ; Stehle, R. ; Geerlof, A. ; Solbak, S.M.Ø. ; Paissoni, C. ; Bach, A. ; Sattler, M. ; Camilloni, C.
The dynamics of linear polyubiquitin.Kolonko, M. ; Bystranowska, D. ; Taube, M. ; Kozak, M. ; Bostock, M.J. ; Popowicz, G.M. ; Ożyhar, A. ; Greb-Markiewicz, B.
The intrinsically disordered region of GCE protein adopts a more fixed structure by interacting with the LBD of the nuclear receptor FTZ-F1.Lampl, S. ; Janas, M.K. ; Donakonda, S. ; Brugger, M. ; Lohr, K. ; Schneider, A. ; Manske, K. ; Sperl, L.E. ; Kläger, S. ; Küster, B. ; Wettmarshausen, J. ; Müller, C. ; Laschinger, M. ; Hartmann, D. ; Hüser, N. ; Perocchi, F. ; Schmitt-Kopplin, P. ; Hagn, F. ; Zender, L. ; Hornung, V. ; Borner, C. ; Pichlmair, A. ; Kashkar, H. ; Klingenspor, M. ; Prinz, M. ; Schreiner, S. ; Conrad, M. ; Jost, P.J. ; Zischka, H. ; Steiger, K. ; Krönke, M. ; Zehn, D. ; Protzer, U. ; Heikenwälder, M. ; Knolle, P.A. ; Wohlleber, D.
Reduced mitochondrial resilience enables non-canonical induction of apoptosis after TNF receptor signaling in virus-infected hepatocytes.Santovito, D. ; Egea, V. ; Bidzhekov, K. ; Natarelli, L. ; Mourao, A. ; Blanchet, X. ; Wichapong, K. ; Aslani, M. ; Brunßen, C. ; Horckmans, M. ; Hristov, M. ; Geerlof, A. ; Lutgens, E. ; Daemen, M.J.A.P. ; Hackeng, T. ; Ries, C. ; Chavakis, T. ; Morawietz, H. ; Naumann, R. ; Hundelshausen, P.V. ; Steffens, S. ; Duchêne, J. ; Megens, R.T.A. ; Sattler, M. ; Weber, C.
Autophagy unleashes noncanonical microRNA functions.Reinking, H.K. ; Kang, H.-S. ; Götz, M.J. ; Li, H.Y. ; Kieser, A. ; Zhao, S. ; Acampora, A.C. ; Weickert, P. ; Fessler, E. ; Jae, L.T. ; Sattler, M. ; Stingele, J.
DNA structure-specific cleavage of DNA-protein crosslinks by the SPRTN protease.Steiner, A. ; Schlepckow, K. ; Brunner, B. ; Steiner, H. ; Haass, C. ; Hagn, F.
γ-Secretase cleavage of the Alzheimer risk factorTREM2 is determined by its intrinsic structural dynamics.Rydzek, S. ; Shein, M. ; Bielytskyi, P. ; Schütz, A.K.
Observation of a transient reaction intermediate illuminates the mechanochemical cycle of the AAA-ATPase p97.Fuenzalida Werner, J.P. ; Huang, Y. ; Mishra, K. ; Janowski, R. ; Vetschera, P. ; Heichler, C. ; Chmyrov, A. ; Neufert, C. ; Niessing, D. ; Ntziachristos, V. ; Stiel, A.-C.
Challenging a preconception: Optoacoustic spectrum differs from the absorption spectrum of proteins and dyes for molecular imaging.Delhommel, F. ; Sattler, M.
When less is more: Combining site-specific isotope labeling and NMR unravels structural details of huntingtin repeats.Heckmeier, P.J. ; Agam, G. ; Teese, M.G. ; Hoyer, M. ; Stehle, R. ; Lamb, D.C. ; Langosch, D.
Determining the stoichiometry of small protein oligomers using steady-state fluorescence anisotropy.Esgleas Izquierdo, M. ; Falk, S. ; Forné, I. ; Thiry, M. ; Najas, S. ; Zhang, S. ; Mas-Sanchez, A. ; Geerlof, A. ; Niessing, D. ; Wang, Z. ; Imhof, A. ; Götz, M.
Trnp1 organizes diverse nuclear membrane-less compartments in neural stem cells.Seitz, S. ; Habjanic, J. ; Schütz, A.K. ; Bartenschlager, R.
The hepatitis B virus envelope proteins: Molecular gymnastics throughout the viral life cycle.Softley, C. ; Zak, K.M. ; Bostock, M.J. ; Fino, R. ; Zhou, R.X. ; Kolonko, M. ; Mejdi-Nitiu, R. ; Meyer, H. ; Sattler, M. ; Popowicz, G.M.
Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase. (vol 64, e00123-20, 2020).Muratov, E.N. ; Bajorath, J. ; Sheridan, R.P. ; Tetko, I.V. ; Filimonov, D. ; Poroikov, V. ; Oprea, T.I. ; Baskin, I.I. ; Varnek, A. ; Roitberg, A. ; Isayev, O. ; Curtarolo, S. ; Fourches, D. ; Cohen, Y. ; Aspuru-Guzik, A. ; Winkler, D.A. ; Agrafiotis, D. ; Cherkasov, A. ; Tropsha, A.
QSAR without borders (vol 10, pg 531, 2020).Škuta, C. ; Cortés-Ciriano, I. ; Dehaen, W. ; Kříž, P. ; Van Westen, G.J.P. ; Tetko, I.V. ; Bender, A. ; Svozil, D.
QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.Soni, K. ; Martinez-Lumbreras, S. ; Sattler, M.
Conformational dynamics from ambiguous zinc coordination in the RanBP2-type zinc finger of RBM5.Softley, C. ; Bostock, M.J. ; Popowicz, G.M. ; Sattler, M.
Paramagnetic NMR in drug discovery.Santovito, D. ; Egea, V. ; Bidzhekov, K. ; Natarelli, L. ; Mourao, A. ; Blanchet, X. ; Wichapong, K. ; Aslani, M. ; Brunßen, C. ; Horckmans, M. ; Hristov, M. ; Geerlof, A. ; Lutgens, E. ; Daemen, M.J.A.P. ; Hackeng, T. ; Ries, C. ; Chavakis, T. ; Morawietz, H. ; Naumann, R. ; von Hundelshausen, P. ; Steffens, S. ; Duchêne, J. ; Megens, R.T.A. ; Sattler, M. ; Weber, C.
Noncanonical inhibition of caspase-3 by a nuclear microRNA confers endothelial protection by autophagy in atherosclerosis.Niu, Z. ; Sarkar, R. ; Aichler, M. ; Wester, H. ; Yousefi, B.H. ; Reif, B.
Mapping of the binding interface of PET tracer molecules and Alzheimer Disease Aβ fibrils using MAS solid-state NMR spectroscopy.Vieweg, S. ; Mulholland, K. ; Bräuning, B. ; Kachariya, N. ; Lai, Y.C. ; Toth, R. ; Singh, P.K. ; Volpi, I. ; Sattler, M. ; Groll, M. ; Itzen, A. ; Muqit, M.M.K.
PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72.Binas, O. ; Tants, J.N. ; Peter, S.A. ; Janowski, R. ; Davydova, E.-O. ; Braun, J. ; Niessing, D. ; Schwalbe, H. ; Weigand, J.E. ; Schlundt, A.
Structural basis for the recognition of transiently structured AU-rich elements by Roquin.Janowski, R. ; Niessing, D.
The large family of PC4-like domains - similar folds and functions throughout all kingdoms of life.Encarnação, J.C. ; Napolitano, V. ; Opassi, G. ; Danielson, U.H. ; Dubin, G. ; Popowicz, G.M. ; Munier-Lehmann, H. ; Buijs, J. ; Andersson, K. ; Björkelund, H.
A real-time cell-binding assay reveals dynamic features of STxB-Gb3 cointernalization and STxB-mediated cargo delivery into cancer cells.Denis, M. ; Softley, C. ; Giuntini, S. ; Gentili, M. ; Ravera, E. ; Parigi, G. ; Fragai, M. ; Popowicz, G.M. ; Sattler, M. ; Luchinat, C. ; Cerofolini, L. ; Nativi, C.
The photocatalyzed thiol-ene reaction: A new tag to yield fast, selective and reversible paramagnetic tagging of proteins.Delhommel, F. ; Gabel, F. ; Sattler, M.
Current approaches for integrating solution NMR spectroscopy and small-angle scattering to study the structure and dynamics of biomolecular complexes.de los Reyes Jimenez, M. ; Lechner, A. ; Alessandrini, F. ; Bohnacker, S. ; Schindela, S. ; Trompette, A. ; Haimerl, P. ; Thomas, D. ; Henkel, F. ; Mourao, A. ; Geerlof, A. ; da Costa, C.P. ; Chaker, A. ; Brüne, B. ; Nüsing, R. ; Jakobsson, P.J. ; Nockher, W.A. ; Feige, M.J. ; Haslbeck, M. ; Ohnmacht, C. ; Marsland, B.J. ; Voehringer, D. ; Harris, N.L. ; Schmidt-Weber, C.B. ; Esser-von Bieren, J.
An anti-inflammatory eicosanoid switch mediates the suppression of type-2 inflammation by helminth larval products.Mader, S.L. ; Lopez, A. ; Lawatscheck, J. ; Luo, Q. ; Rutz, D.A. ; Gamiz-Hernandez, A.P. ; Sattler, M. ; Buchner, J. ; Kaila, V.R.I.
Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90.Dawidowski, M. ; Król, M. ; Szulczyk, B. ; Chodkowski, A. ; Podsadni, P. ; Konopelski, P. ; Ufnal, M. ; Szuberski, P. ; Wróbel, M.Z. ; Zhang, Y. ; El Harchi, A. ; Hancox, J.C. ; Jarkovska, D. ; Mistrova, E. ; Sviglerova, J. ; Štengl, M. ; Popowicz, G.M. ; Turło, J.
Structure-activity relationship and cardiac safety of 2-aryl-2-(pyridin-2-yl) acetamides as a new class of broad-spectrum anticonvulsants derived from Disopyramide.Ratkova, E.L. ; Dawidowski, M. ; Napolitano, V. ; Dubin, G. ; Fino, R. ; Ostertag, M.S. ; Sattler, M. ; Popowicz, G.M. ; Tetko, I.V.
Water envelope has a critical impact on the design of protein-protein interaction inhibitors.Muratov, E.N. ; Bajorath, J. ; Sheridan, R.P. ; Tetko, I.V. ; Filimonov, D. ; Poroikov, V. ; Oprea, T.I. ; Baskin, I.I. ; Varnek, A. ; Roitberg, A. ; Isayev, O. ; Curtalolo, S. ; Fourches, D. ; Cohen, Y. ; Aspuru-Guzik, A. ; Winkler, D.A. ; Agrafiotis, D. ; Cherkasov, A. ; Tropsha, A.
QSAR without borders.Van Deursen, R. ; Ertl, P. ; Tetko, I.V. ; Godin, G.
GEN: Highly efficient SMILES explorer using autodidactic generative examination networks.de Angelis, M. ; Schriever, S.C. ; Kyriakou, E. ; Sattler, M. ; Messias, A.C. ; Schramm, K.-W. ; Pfluger, P.T.
Detection and quantification of the anti-obesity drug celastrol in murine liver and brain.Grob, P. ; Huber, M. ; Walla, B. ; Hermann, J. ; Janowski, R. ; Niessing, D. ; Hekmat, D. ; Weuster-Botz, D.
Crystal contact engineering enables efficient capture and purification of an oxidoreductase by technical crystallization.Barthelmes, K. ; Ramcke, E. ; Kang, H.-S. ; Sattler, M. ; Itzen, A.
Conformational control of small GTPases by AMPylation.Trush, M.M. ; Kovalishyn, V. ; Hodyna, D. ; Golovchenko, O.V. ; Chumachenko, S. ; Tetko, I.V. ; Brovarets, V.S. ; Metelytsia, L.
In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii.Karpov, P. ; Godin, G. ; Tetko, I.V.
Transformer-CNN: Swiss knife for QSAR modeling and interpretation.Su, W. ; Tan, H. ; Janowski, R. ; Zhang, W. ; Wang, P. ; Zhang, J. ; Zhai, H. ; Li, J. ; Niessing, D. ; Sattler, M. ; Zou, P.
Ferritin-displayed GLP-1 with improved pharmacological activities and pharmacokinetics.Fino, R. ; Byrne, R. ; Softley, C. ; Sattler, M. ; Schneider, G. ; Popowicz, G.M.
Introducing the CSP analyzer: A novel machine learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening.Göttlicher, M. ; Sattler, M. ; Brönstrup, M.
New frontiers in drug discovery: Academia meets industry at the International Helmholtz Drug Discovery Conference (HDDC).Softley, C. ; Zak, K.M. ; Bostock, M.J. ; Fino, R. ; Zhou, R.X. ; Kolonko, M. ; Mejdi-Nitiu, R. ; Meyer, H. ; Sattler, M. ; Popowicz, G.M.
Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase.Kang, H.-S. ; Sanchez-Rico, C. ; Ebersberger, S. ; Sutandy, F.X.R. ; Busch, A. ; Welte, T. ; Stehle, R. ; Hipp, C. ; Schulz, L. ; Buchbender, A. ; Zarnack, K. ; König, J. ; Sattler, M.
An autoinhibitory intramolecular interaction proof-reads RNA recognition by the essential splicing factor U2AF2.Kleinstreuer, N.C. ; Tong, W. ; Tetko, I.V.
Computational toxicology.Tetko, I.V. ; Tropsha, A.
Joint virtual special issue on computational toxicology.Mansouri, K. ; Kleinstreuer, N. ; Abdelaziz, A.M. ; Alberga, D. ; Alves, V.M. ; Andersson, P.L. ; Andrade, C.H. ; Bai, F. ; Balabiu, I. ; Ballabio, D. ; Benfenati, E. ; Bhhatarai, B. ; Boyer, S. ; Chen, J. ; Consonni, V. ; Farag, S. ; Fourches, D. ; Garcia-Sosa, A.T. ; Grulke, C.M. ; Hong, H. ; Horvath, D. ; Hu, X. ; Huang, R. ; Jeliazkova, N. ; Li, J. ; Li, X. ; Liu, H. ; Manganelli, S. ; Mangiatordi, G.F. ; Maran, U. ; Marcou, G. ; Martin, T. ; Muratov, E. ; Nguyen, D.T. ; Nicolotti, O. ; Nikolov, N.G. ; Norinder, U. ; Papa, E. ; Petitjean, M. ; Piir, G. ; Pogodin, P. ; Poroikov, V. ; Qiao, X. ; Richard, A.M. ; Roncaglioni, A. ; Ruiz, P. ; Rupakheti, C. ; Sakkiah, S. ; Sangion, A. ; Schramm, K.-W. ; Selvaraj, C. ; Shah, I. ; Sild, S. ; Sun, L. ; Taboureau, O. ; Tang, Y. ; Tetko, I.V. ; Todeschini, R. ; Tong, W. ; Trisciuzzi, D. ; Tropsha, A. ; van den Driessche, G. ; Varnek, A. ; Wang, Z. ; Wedebye, E.B. ; Williams, A.J. ; Xie, H. ; Zakharo, V. ; Zheng, Z. ; Judson, R.S.
CoMPARA: Collaborative modeling project for androgen receptor activity.Häusler, E. ; Fredriksson, K. ; Goba, I. ; Peters, C. ; Raltchev, K. ; Sperl, L.E. ; Steiner, A. ; Weinkauf, S. ; Hagn, F.
Quantifying the insertion of membrane proteins into lipid bilayer nanodiscs using a fusion protein strategy.Niu, Z. ; Prade, E. ; Malideli, E. ; Hille, K. ; Jussupow, A. ; Mideksa, Y.G. ; Yan, L.M. ; Qian, C. ; Fleisch, M. ; Messias, A.C. ; Sarkar, R. ; Sattler, M. ; Lamb, D.C. ; Feige, M.J. ; Camilloni, C. ; Kapurniotu, A. ; Reif, B.
Structural insight into IAPP-derived amyloid inhibitors and their mechanism of action.Dawidowski, M. ; Kalel, V.C. ; Napolitano, V. ; Fino, R. ; Schorpp, K.K. ; Emmanouilidis, L. ; Lenhart, D. ; Ostertag, M.S. ; Kaiser, M. ; Kolonko, M. ; Tippler, B. ; Schliebs, W. ; Dubin, G. ; Mäser, P. ; Tetko, I.V. ; Hadian, K. ; Plettenburg, O. ; Erdmann, R. ; Sattler, M. ; Popowicz, G.M.
Structure-activity relationship in pyrazolo[4,3-c]pyridines, first inhibitors of PEX14-PEX5 Protein-Protein Interaction (PPI) with trypanocidal activity.Solbak, S.M. ; Zang, J. ; Narayanan, D. ; Høj, L.J. ; Bucciarelli, S. ; Softley, C. ; Meier, S. ; Langkilde, A.E. ; Gotfredsen, C.H. ; Sattler, M. ; Bach, A.
Developing inhibitors of the p47phox-p22phox protein-protein interaction by fragment-based drug discovery.Abramenko, N. ; Kustov, L. ; Metelytsia, L. ; Kovalishyn, V. ; Tetko, I.V. ; Peijnenburg, W.
A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids.Xia, Z. ; Karpov, P. ; Popowicz, G.M. ; Tetko, I.V.
Focused library generator: Case of Mdmx inhibitors.Göbl, C. ; Morris, V.K. ; van Dam, L. ; Visscher, M. ; Polderman, P.E. ; Hartlmüller, C. ; de Ruiter, H. ; Hora, M. ; Liesinger, L. ; Birner-Gruenberger, R. ; Vos, H.R. ; Reif, B. ; Madl, T. ; Dansen, T.B.
Cysteine oxidation triggers amyloid fibril formation of the tumor suppressor p16(INK4A).