Calonaci N, Jones A, Cuturello F, Sattler M, Bussi G (2020) Machine learning a model for RNA structure prediction. NAR genomics and bioinformatics, Issue 4, Vol. 2, lqaa090 DOI: 10.1093/nargab/lqaa090, PubMed: 33575634 |
Karpov P, Godin G, Tetko IV (2020) Transformer-CNN: Swiss knife for QSAR modeling and interpretation. Journal of cheminformatics, Issue 1, Vol. 12, 17 DOI: 10.1186/s13321-020-00423-w, PubMed: 33431004 |
van Deursen R, Ertl P, Tetko IV, Godin G (2020) GEN: highly efficient SMILES explorer using autodidactic generative examination networks. Journal of cheminformatics, Issue 1, Vol. 12, 22 DOI: 10.1186/s13321-020-00425-8, PubMed: 33430998 |
Tetko IV, Engkvist O (2020) From Big Data to Artificial Intelligence: chemoinformatics meets new challenges. Journal of cheminformatics, Issue 1, Vol. 12, 74 DOI: 10.1186/s13321-020-00475-y, PubMed: 33339533 |
Jagtap PKA, Kubelka T, Soni K, Will CL, Garg D, Sippel C, Kapp TG, Potukuchi HK, Schorpp K, Hadian K, Kessler H, Lührmann R, Hausch F, Bach T, Sattler M (2020) Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly. Nature communications, Issue 1, Vol. 11, 5621 DOI: 10.1038/s41467-020-19514-1, PubMed: 33159082 |
Kolonko M, Bystranowska D, Taube M, Kozak M, Bostock M, Popowicz G, Ożyhar A, Greb-Markiewicz B (2020) The intrinsically disordered region of GCE protein adopts a more fixed structure by interacting with the LBD of the nuclear receptor FTZ-F1. Cell communication and signaling : CCS, Issue 1, Vol. 18, 180 DOI: 10.1186/s12964-020-00662-2, PubMed: 33153474 |
Tetko IV, Karpov P, Van Deursen R, Godin G (2020) State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis. Nature communications, Issue 1, Vol. 11, 5575 DOI: 10.1038/s41467-020-19266-y, PubMed: 33149154 |
Pradhan T, Annamalai K, Sarkar R, Huhn S, Hegenbart U, Schönland S, Fändrich M, Reif B (2020) Seeded fibrils of the germline variant of human λ-III immunoglobulin light chain FOR005 have a similar core as patient fibrils with reduced stability. The Journal of biological chemistry, Issue 52, Vol. 295, 18474-18484 DOI: 10.1074/jbc.RA120.016006, PubMed: 33093170 |
Weber B, Hora M, Kazman P, Pradhan T, Rührnößl F, Reif B, Buchner J (2020) Domain Interactions Determine the Amyloidogenicity of Antibody Light Chain Mutants. Journal of molecular biology, Issue 23, Vol. 432, 6187-6199 DOI: 10.1016/j.jmb.2020.10.005, PubMed: 33058870 |
Donau C, Späth F, Sosson M, Kriebisch BAK, Schnitter F, Tena-Solsona M, Kang HS, Salibi E, Sattler M, Mutschler H, Boekhoven J (2020) Active coacervate droplets as a model for membraneless organelles and protocells. Nature communications, Issue 1, Vol. 11, 5167 DOI: 10.1038/s41467-020-18815-9, PubMed: 33056997 |
Jussupow A, Messias AC, Stehle R, Geerlof A, Solbak SMØ, Paissoni C, Bach A, Sattler M, Camilloni C (2020) The dynamics of linear polyubiquitin. Science advances, Issue 42, Vol. 6 DOI: 10.1126/sciadv.abc3786, PubMed: 33055165 |
Santovito D, Egea V, Bidzhekov K, Natarelli L, Mourão A, Blanchet X, Wichapong K, Aslani M, Brunßen C, Horckmans M, Hristov M, Geerlof A, Lutgens E, Daemen MJAP, Hackeng T, Ries C, Chavakis T, Morawietz H, Naumann R, Hundelshausen PV, Steffens S, Duchêne J, Megens RTA, Sattler M, Weber C (2020) Autophagy unleashes noncanonical microRNA functions. Autophagy, Issue 12, Vol. 16, 2294-2296 DOI: 10.1080/15548627.2020.1830523, PubMed: 33054575 |
Slabik C, Kalbarczyk M, Danisch S, Zeidler R, Klawonn F, Volk V, Krönke N, Feuerhake F, Ferreira de Figueiredo C, Blasczyk R, Olbrich H, Theobald SJ, Schneider A, Ganser A, von Kaisenberg C, Lienenklaus S, Bleich A, Hammerschmidt W, Stripecke R (2020) CAR-T Cells Targeting Epstein-Barr Virus gp350 Validated in a Humanized Mouse Model of EBV Infection and Lymphoproliferative Disease. Molecular therapy oncolytics, Vol. 18, 504-524 DOI: 10.1016/j.omto.2020.08.005, PubMed: 32953984 |
Pritišanac I, Alderson TR, Güntert P (2020) Automated assignment of methyl NMR spectra from large proteins. Progress in nuclear magnetic resonance spectroscopy, Vol. 118-119, 54-73 DOI: 10.1016/j.pnmrs.2020.04.001, PubMed: 32883449 |
Reinking HK, Kang HS, Götz MJ, Li HY, Kieser A, Zhao S, Acampora AC, Weickert P, Fessler E, Jae LT, Sattler M, Stingele J (2020) DNA Structure-Specific Cleavage of DNA-Protein Crosslinks by the SPRTN Protease. Molecular cell, Issue 1, Vol. 80, 102-113.e6 DOI: 10.1016/j.molcel.2020.08.003, PubMed: 32853547 |
Steiner A, Schlepckow K, Brunner B, Steiner H, Haass C, Hagn F (2020) γ-Secretase cleavage of the Alzheimer risk factor TREM2 is determined by its intrinsic structural dynamics. The EMBO journal, Issue 20, Vol. 39, e104247 DOI: 10.15252/embj.2019104247, PubMed: 32830336 |
Delhommel F, Sattler M (2020) When Less Is More: Combining Site-Specific Isotope Labeling and NMR Unravels Structural Details of Huntingtin Repeats. Structure (London, England : 1993), Issue 7, Vol. 28, 730-732 DOI: 10.1016/j.str.2020.06.005, PubMed: 32640252 |
Fuenzalida Werner JP, Huang Y, Mishra K, Janowski R, Vetschera P, Heichler C, Chmyrov A, Neufert C, Niessing D, Ntziachristos V, Stiel AC (2020) Challenging a Preconception: Optoacoustic Spectrum Differs from the Optical Absorption Spectrum of Proteins and Dyes for Molecular Imaging. Analytical chemistry, Issue 15, Vol. 92, 10717-10724 DOI: 10.1021/acs.analchem.0c01902, PubMed: 32640156 |
Esgleas M, Falk S, Forné I, Thiry M, Najas S, Zhang S, Mas-Sanchez A, Geerlof A, Niessing D, Wang Z, Imhof A, Götz M (2020) Trnp1 organizes diverse nuclear membrane-less compartments in neural stem cells. The EMBO journal, Issue 16, Vol. 39, e103373 DOI: 10.15252/embj.2019103373, PubMed: 32627867 |
Lampl S, Janas MK, Donakonda S, Brugger M, Lohr K, Schneider A, Manske K, Sperl LE, 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 PJ, Zischka H, Steiger K, Krönke M, Zehn D, Protzer U, Heikenwälder M, Knolle PA, Wohlleber D (2020) Reduced mitochondrial resilience enables non-canonical induction of apoptosis after TNF receptor signaling in virus-infected hepatocytes. Journal of hepatology, Issue 6, Vol. 73, 1347-1359 DOI: 10.1016/j.jhep.2020.06.026, PubMed: 32598967 |
Softley CA, Zak KM, Bostock MJ, Fino R, Zhou RX, Kolonko M, Mejdi-Nitiu R, Meyer H, Sattler M, Popowicz GM (2020) Correction for Softley et al., "Structure and Molecular Recognition Mechanism of IMP-13 Metallo-β-Lactamase". Antimicrobial agents and chemotherapy, Issue 7, Vol. 64 DOI: 10.1128/AAC.01077-20, PubMed: 32576598 |
Softley CA, Bostock MJ, Popowicz GM, Sattler M (2020) Paramagnetic NMR in drug discovery. Journal of biomolecular NMR, Issue 6-7, Vol. 74, 287-309 DOI: 10.1007/s10858-020-00322-0, PubMed: 32524233 |
Santovito D, Egea V, Bidzhekov K, Natarelli L, Mourão A, Blanchet X, Wichapong K, Aslani M, Brunßen C, Horckmans M, Hristov M, Geerlof A, Lutgens E, Daemen MJAP, Hackeng T, Ries C, Chavakis T, Morawietz H, Naumann R, von Hundelshausen P, Steffens S, Duchêne J, Megens RTA, Sattler M, Weber C (2020) Noncanonical inhibition of caspase-3 by a nuclear microRNA confers endothelial protection by autophagy in atherosclerosis. Science translational medicine, Issue 546, Vol. 12 DOI: 10.1126/scitranslmed.aaz2294, PubMed: 32493793 |
Binas O, Tants JN, Peter SA, Janowski R, Davydova E, Braun J, Niessing D, Schwalbe H, Weigand JE, Schlundt A (2020) Structural basis for the recognition of transiently structured AU-rich elements by Roquin. Nucleic acids research, Issue 13, Vol. 48, 7385-7403 DOI: 10.1093/nar/gkaa465, PubMed: 32491174 |
Janowski R, Niessing D (2020) The large family of PC4-like domains - similar folds and functions throughout all kingdoms of life. RNA biology, Issue 9, Vol. 17, 1228-1238 DOI: 10.1080/15476286.2020.1761639, PubMed: 32476604 |
Encarnação JC, Napolitano V, Opassi G, Danielson UH, Dubin G, Popowicz GM, Munier-Lehmann H, Buijs J, Andersson K, Björkelund H (2020) A real-time cell-binding assay reveals dynamic features of STxB-Gb3 cointernalization and STxB-mediated cargo delivery into cancer cells. FEBS letters, Issue 15, Vol. 594, 2406-2420 DOI: 10.1002/1873-3468.13847, PubMed: 32473599 |
Soni K, Martínez-Lumbreras S, Sattler M (2020) Conformational Dynamics from Ambiguous Zinc Coordination in the RanBP2-Type Zinc Finger of RBM5. Journal of molecular biology, Issue 14, Vol. 432, 4127-4138 DOI: 10.1016/j.jmb.2020.05.012, PubMed: 32450081 |
Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A (2020) Correction: QSAR without borders. Chemical Society reviews, Issue 11, Vol. 49, 3716 DOI: 10.1039/d0cs90041a, PubMed: 32441715 |
Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A (2020) QSAR without borders. Chemical Society reviews, Issue 11, Vol. 49, 3525-3564 DOI: 10.1039/d0cs00098a, PubMed: 32356548 |
Kühne JF, Neudörfl C, Beushausen K, Keil J, Malysheva S, Wandrer F, Haller H, Messerle M, Blume C, Neuenhahn M, Schlott F, Hammerschmidt W, Zeidler R, Falk CS (2020) Differential effects of Belatacept on virus-specific memory versus de novo allo-specific T cell responses of kidney transplant recipients and healthy donors. Transplant immunology, Vol. 61, 101291 DOI: 10.1016/j.trim.2020.101291, PubMed: 32330566 |
Grob P, Huber M, Walla B, Hermann J, Janowski R, Niessing D, Hekmat D, Weuster-Botz D (2020) Crystal Contact Engineering Enables Efficient Capture and Purification of an Oxidoreductase by Technical Crystallization. Biotechnology journal, Issue 11, Vol. 15, e2000010 DOI: 10.1002/biot.202000010, PubMed: 32302461 |
Niu Z, Sarkar R, Aichler M, Wester HJ, Yousefi BH, Reif B (2020) Mapping the Binding Interface of PET Tracer Molecules and Alzheimer Disease Aβ Fibrils by Using MAS Solid-State NMR Spectroscopy. Chembiochem : a European journal of chemical biology, Issue 17, Vol. 21, 2495-2502 DOI: 10.1002/cbic.202000143, PubMed: 32291951 |
Su W, Tan H, Janowski R, Zhang W, Wang P, Zhang J, Zhai H, Li J, Niessing D, Sattler M, Zou P (2020) Ferritin-Displayed GLP-1 with Improved Pharmacological Activities and Pharmacokinetics. Molecular pharmaceutics, Issue 5, Vol. 17, 1663-1673 DOI: 10.1021/acs.molpharmaceut.0c00098, PubMed: 32243177 |
Vieweg S, Mulholland K, Bräuning B, Kachariya N, Lai YC, Toth R, Singh PK, Volpi I, Sattler M, Groll M, Itzen A, Muqit MMK (2020) PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72. The Biochemical journal, Issue 9, Vol. 477, 1651-1668 DOI: 10.1042/BCJ20190664, PubMed: 32227113 |
Softley CA, Zak KM, Bostock MJ, Fino R, Zhou RX, Kolonko M, Mejdi-Nitiu R, Meyer H, Sattler M, Popowicz GM (2020) Structure and Molecular Recognition Mechanism of IMP-13 Metallo-β-Lactamase. Antimicrobial agents and chemotherapy, Issue 6, Vol. 64, e00123-20 DOI: 10.1128/AAC.00123-20, PubMed: 32205343 |
Delhommel F, Gabel F, Sattler M (2020) Current approaches for integrating solution NMR spectroscopy and small-angle scattering to study the structure and dynamics of biomolecular complexes. Journal of molecular biology, Issue 9, Vol. 432, 2890-2912 DOI: 10.1016/j.jmb.2020.03.014, PubMed: 32199983 |
Ratkova EL, Dawidowski M, Napolitano V, Dubin G, Fino R, Ostertag MS, Sattler M, Popowicz G, Tetko IV (2020) Water envelope has a critical impact on the design of protein-protein interaction inhibitors. Chemical communications (Cambridge, England), Issue 31, Vol. 56, 4360-4363 DOI: 10.1039/c9cc07714f, PubMed: 32195483 |
Kang HS, Sánchez-Rico C, Ebersberger S, Sutandy FXR, Busch A, Welte T, Stehle R, Hipp C, Schulz L, Buchbender A, Zarnack K, König J, Sattler M (2020) An autoinhibitory intramolecular interaction proof-reads RNA recognition by the essential splicing factor U2AF2. Proceedings of the National Academy of Sciences of the United States of America, Issue 13, Vol. 117, 7140-7149 DOI: 10.1073/pnas.1913483117, PubMed: 32188783 |
Mader SL, Lopez A, Lawatscheck J, Luo Q, Rutz DA, Gamiz-Hernandez AP, Sattler M, Buchner J, Kaila VRI (2020) Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90. Nature communications, Issue 1, Vol. 11, 1410 DOI: 10.1038/s41467-020-15050-0, PubMed: 32179743 |
Kleinstreuer NC, Tong W, Tetko IV (2020) Computational Toxicology. Chemical research in toxicology, Issue 3, Vol. 33, 687-688 DOI: 10.1021/acs.chemrestox.0c00070, PubMed: 32172570 |
Dawidowski M, Król M, Szulczyk B, Chodkowski A, Podsadni P, Konopelski P, Ufnal M, Szuberski P, Wróbel MZ, Zhang Y, El Harchi A, Hancox JC, Jarkovska D, Mistrova E, Sviglerova J, Štengl M, Popowicz GM, Turło J (2020) 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. Bioorganic chemistry, Vol. 98, 103717 DOI: 10.1016/j.bioorg.2020.103717, PubMed: 32171994 |
Trush MM, Kovalishyn V, Hodyna D, Golovchenko OV, Chumachenko S, Tetko IV, Brovarets VS, Metelytsia L (2020) In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii. Chemical biology & drug design, Issue 6, Vol. 95, 624-630 DOI: 10.1111/cbdd.13678, PubMed: 32168424 |
De Angelis M, Schriever SC, Kyriakou E, Sattler M, Messias AC, Schramm KW, Pfluger PT (2020) Detection and quantification of the anti-obesity drug celastrol in murine liver and brain. Neurochemistry international, Vol. 136, 104713 DOI: 10.1016/j.neuint.2020.104713, PubMed: 32151623 |
Barthelmes K, Ramcke E, Kang HS, Sattler M, Itzen A (2020) Conformational control of small GTPases by AMPylation. Proceedings of the National Academy of Sciences of the United States of America, Issue 11, Vol. 117, 5772-5781 DOI: 10.1073/pnas.1917549117, PubMed: 32123090 |
Ramanujam V, Alderson TR, Pritišanac I, Ying J, Bax A (2020) Protein structural changes characterized by high-pressure, pulsed field gradient diffusion NMR spectroscopy. Journal of magnetic resonance (San Diego, Calif. : 1997), Vol. 312, 106701 DOI: 10.1016/j.jmr.2020.106701, PubMed: 32113145 |
Tetko IV, Tropsha A (2020) Joint Virtual Special Issue on Computational Toxicology. Journal of chemical information and modeling, Issue 3, Vol. 60, 1069-1071 DOI: 10.1021/acs.jcim.0c00140, PubMed: 32101004 |
Denis M, Softley C, Giuntini S, Gentili M, Ravera E, Parigi G, Fragai M, Popowicz G, Sattler M, Luchinat C, Cerofolini L, Nativi C (2020) The Photocatalyzed Thiol-ene reaction: A New Tag to Yield Fast, Selective and reversible Paramagnetic Tagging of Proteins. Chemphyschem : a European journal of chemical physics and physical chemistry, Issue 9, Vol. 21, 863-869 DOI: 10.1002/cphc.202000071, PubMed: 32092218 |
Alderson TR, Ying J, Bax A, Benesch JLP, Baldwin AJ (2020) Conditional Disorder in Small Heat-shock Proteins. Journal of molecular biology, Issue 9, Vol. 432, 3033-3049 DOI: 10.1016/j.jmb.2020.02.003, PubMed: 32081587 |
Göttlicher M, Sattler M, Brönstrup M (2020) New Frontiers in Drug Discovery: Academia Meets Industry at the International Helmholtz Drug Discovery Conference (HDDC). ChemMedChem, Issue 5, Vol. 15, 468-470 DOI: 10.1002/cmdc.202000019, PubMed: 32080972 |
Mansouri K, Kleinstreuer N, Abdelaziz AM, Alberga D, Alves VM, Andersson PL, Andrade CH, Bai F, Balabin I, Ballabio D, Benfenati E, Bhhatarai B, Boyer S, Chen J, Consonni V, Farag S, Fourches D, García-Sosa AT, Gramatica P, Grisoni F, Grulke CM, Hong H, Horvath D, Hu X, Huang R, Jeliazkova N, Li J, Li X, Liu H, Manganelli S, Mangiatordi GF, Maran U, Marcou G, Martin T, Muratov E, Nguyen DT, Nicolotti O, Nikolov NG, Norinder U, Papa E, Petitjean M, Piir G, Pogodin P, Poroikov V, Qiao X, Richard AM, Roncaglioni A, Ruiz P, Rupakheti C, Sakkiah S, Sangion A, Schramm KW, Selvaraj C, Shah I, Sild S, Sun L, Taboureau O, Tang Y, Tetko IV, Todeschini R, Tong W, Trisciuzzi D, Tropsha A, Van Den Driessche G, Varnek A, Wang Z, Wedebye EB, Williams AJ, Xie H, Zakharov AV, Zheng Z, Judson RS (2020) CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. Environmental health perspectives, Issue 2, Vol. 128, 27002 DOI: 10.1289/EHP5580, PubMed: 32074470 |
Häusler E, Fredriksson K, Goba I, Peters C, Raltchev K, Sperl L, Steiner A, Weinkauf S, Hagn F (2020) Quantifying the insertion of membrane proteins into lipid bilayer nanodiscs using a fusion protein strategy. Biochimica et biophysica acta. Biomembranes, Issue 4, Vol. 1862, 183190 DOI: 10.1016/j.bbamem.2020.183190, PubMed: 31935366 |
Solbak SMØ, Zang J, Narayanan D, Høj LJ, Bucciarelli S, Softley C, Meier S, Langkilde AE, Gotfredsen CH, Sattler M, Bach A (2020) Developing Inhibitors of the p47phox-p22phox Protein-Protein Interaction by Fragment-Based Drug Discovery. Journal of medicinal chemistry, Issue 3, Vol. 63, 1156-1177 DOI: 10.1021/acs.jmedchem.9b01492, PubMed: 31922756 |
Niu Z, Prade E, Malideli E, Hille K, Jussupow A, Mideksa YG, Yan LM, Qian C, Fleisch M, Messias AC, Sarkar R, Sattler M, Lamb DC, Feige MJ, Camilloni C, Kapurniotu A, Reif B (2020) Structural Insight into IAPP-Derived Amyloid Inhibitors and Their Mechanism of Action. Angewandte Chemie (International ed. in English), Issue 14, Vol. 59, 5771-5781 DOI: 10.1002/anie.201914559, PubMed: 31863711 |
Dawidowski M, Kalel VC, Napolitano V, Fino R, Schorpp K, Emmanouilidis L, Lenhart D, Ostertag M, Kaiser M, Kolonko M, Tippler B, Schliebs W, Dubin G, Mäser P, Tetko IV, Hadian K, Plettenburg O, Erdmann R, Sattler M, Popowicz GM (2020) Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity. Journal of medicinal chemistry, Issue 2, Vol. 63, 847-879 DOI: 10.1021/acs.jmedchem.9b01876, PubMed: 31860309 |
Alderson TR, Kay LE (2020) Unveiling invisible protein states with NMR spectroscopy. Current opinion in structural biology, Vol. 60, 39-49 DOI: 10.1016/j.sbi.2019.10.008, PubMed: 31835059 |
Abramenko N, Kustov L, Metelytsia L, Kovalishyn V, Tetko I, Peijnenburg W (2020) A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids. Journal of hazardous materials, Vol. 384, 121429 DOI: 10.1016/j.jhazmat.2019.121429, PubMed: 31732345 |
Xia Z, Karpov P, Popowicz G, Tetko IV (2020) Focused Library Generator: case of Mdmx inhibitors. Journal of computer-aided molecular design, Issue 7, Vol. 34, 769-782 DOI: 10.1007/s10822-019-00242-8, PubMed: 31677002 |
Göbl C, Morris VK, van Dam L, Visscher M, Polderman PE, Hartlmüller C, de Ruiter H, Hora M, Liesinger L, Birner-Gruenberger R, Vos HR, Reif B, Madl T, Dansen TB (2020) Cysteine oxidation triggers amyloid fibril formation of the tumor suppressor p16INK4A. Redox biology, Vol. 28, 101316 DOI: 10.1016/j.redox.2019.101316, PubMed: 31539802 |