Publications

Akram M, Hauser D, Dietl A, Steigleder M, Ullmann GM, Barends TRM
Redox potential tuning by calcium ions in a novel c-type cytochrome from an anammox organism
Journal of Biological Chemistry. 2025; 301(2): 108082 (15 pp.). https://doi.org/10.1016/j.jbc.2024.108082
DORA PSI

Gazzi T, Brennecke B, Olikauskas V, Hochstrasser R, Wang H, Keen Chao S, et al.
Development of a highly selective NanoBRET probe to assess MAGL inhibition in live cells
ChemBioChem. 2025; 26(6): e202400704 (7 pp.). https://doi.org/10.1002/cbic.202400704
DORA PSI

Hentsch A, Guberman M, Radetzki S, Kaushik S, Huizenga M, He Y, et al.
Highly specific miniaturized fluorescent monoacylglycerol lipase probes enable translational research
Journal of the American Chemical Society. 2025; 147(12): 10188-10202. https://doi.org/10.1021/jacs.4c15223
DORA PSI

Loyau J, Monney T, Montefiori M, Bokhovchuk F, Streuli J, Blackburn M, et al.
Biparatopic binding of ISB 1442 to CD38 in trans enables increased cell antibody density and increased avidity
mAbs. 2025; 17(1): 2457471 (26 pp.). https://doi.org/10.1080/19420862.2025.2457471
DORA PSI

Milgram BC, Borrelli DR, Brooijmans N, Henderson JA, Hilbert BJ, Huff MR, et al.
Discovery of STX-721, a covalent, potent, and highly mutant-selective EGFR/HER2 exon20 insertion inhibitor for the treatment of non-small cell lung cancer
Journal of Medicinal Chemistry. 2025; 68(3): 2403-2421. https://doi.org/10.1021/acs.jmedchem.4c02377
DORA PSI

Schulz T, Gontla R, Teuber A, Beerbaum M, Fletcher BS, Mühlenberg T, et al.
Design, synthesis, and SAR of covalent KIT and PDGFRA inhibitors─exploring their potential in targeting GIST
Journal of Medicinal Chemistry. 2025; 68(3): 3238-3259. https://doi.org/10.1021/acs.jmedchem.4c02472
DORA PSI

Shen DM, Byth KF, Bertheloot D, Braams S, Bradley S, Dean D, et al.
Discovery of DFV890, a potent sulfonimidamide-containing NLRP3 inflammasome inhibitor
Journal of Medicinal Chemistry. 2025; 68(5): 5529-5550. https://doi.org/10.1021/acs.jmedchem.4c02759
DORA PSI

Thoma G, Miltz W, Waelchli R, Orain D, Spanka C, Decoret O, et al.
Discovery of GJG057, a potent and highly selective inhibitor of leukotriene C4 synthase
Journal of Medicinal Chemistry. 2025. https://doi.org/10.1021/acs.jmedchem.4c02897
DORA PSI

Velcicky J, Cremosnik G, Scheufler C, Meier P, Wirth E, Felber R, et al.
Discovery of selective low molecular weight interleukin-36 receptor antagonists by encoded library technologies
Nature Communications. 2025; 16(1): 1669 (13 pp.). https://doi.org/10.1038/s41467-025-56601-7
DORA PSI

Velcicky J, Ngo E, Bauer MR, Meyer A, Schlapbach A, Racine S, et al.
Thiazole-based IL-17 inhibitors discovered by scaffold morphing
ChemMedChem. 2025; 20(7): e202400851 (8 pp.). https://doi.org/10.1002/cmdc.202400851
DORA PSI

Zak KM, Waterson AG, Geist L, Braun N, Hauer K, Rumpel K, et al.
Discovery of small molecules that bind to son of sevenless 2 (SOS2)
Journal of Medicinal Chemistry. 2025; 68(3): 2680-2693. https://doi.org/10.1021/acs.jmedchem.4c02007
DORA PSI

Abel AC, Mühlethaler T, Dessin C, Schachtsiek T, Sammet B, Sharpe T, et al.
Bridging the maytansine and vinca sites: Cryptophycins target β-tubulin's T5-loop
Journal of Biological Chemistry. 2024; 300(6): 107363 (10 pp.). https://doi.org/10.1016/j.jbc.2024.107363
DORA PSI

Aksu M, Kumar P, Güttler T, Taxer W, Gregor K, Mußil B, et al.
Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters
Antiviral Research. 2024; 221: 105778 (21 pp.). https://doi.org/10.1016/j.antiviral.2023.105778
DORA PSI

Baltgalvis KA, Lamb KN, Symons KT, Wu CC, Hoffman MA, Snead AN, et al.
Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase
Nature. 2024; 629(8011): 435-442. https://doi.org/10.1038/s41586-024-07318-y
DORA PSI

Bothe U, Günther J, Nubbemeyer R, Siebeneicher H, Ring S, Bömer U, et al.
Discovery of IRAK4 inhibitors BAY1834845 (zabedosertib) and BAY1830839
Journal of Medicinal Chemistry. 2024; 67: 1225-1242. https://doi.org/10.1021/acs.jmedchem.3c01714
DORA PSI

Butini S, Grether U, Jung KM, Ligresti A, Allarà M, Postmus AGJ, et al.
Development of potent and selective monoacylglycerol lipase inhibitors. SARs, structural analysis, and biological characterization
Journal of Medicinal Chemistry. 2024; 67(3): 1758-1782. https://doi.org/10.1021/acs.jmedchem.3c01278
DORA PSI

Carney DW, Leffler AE, Bell JA, Chandrasinghe AS, Cheng C, Chang E, et al.
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Bioorganic and Medicinal Chemistry. 2024; 103: 117577 (27 pp.). https://doi.org/10.1016/j.bmc.2023.117577
DORA PSI

Chapeau EA, Sansregret L, Galli GG, Chène P, Wartmann M, Mourikis TP, et al.
Direct and selective pharmacological disruption of the YAP–TEAD interface by IAG933 inhibits Hippo-dependent and RAS–MAPK-altered cancers
Nature Cancer. 2024; 5(7): 1102-1120. https://doi.org/10.1038/s43018-024-00754-9
DORA PSI

DeRatt LG, Zhang Z, Pietsch C, Cisar JS, Zhang X, Wang W, et al.
Discovery of JNJ-74856665: a novel isoquinolinone DHODH inhibitor for the treatment of AML
Journal of Medicinal Chemistry. 2024; 67: 11254-11272. https://doi.org/10.1021/acs.jmedchem.4c00809
DORA PSI

DeRatt LG, Pietsch EC, Cisar JS, Jacoby E, Kazmi F, Matico R, et al.
Discovery of alternative binding poses through fragment-based identification of DHODH inhibitors
ACS Medicinal Chemistry Letters. 2024; 15(3): 381-387. https://doi.org/10.1021/acsmedchemlett.3c00543
DORA PSI

DeRatt LG, Zhang Z, Pietsch EC, Cisar J, Wang A, Wang C yuan, et al.
Identification of isoquinolinone DHODH inhibitor isosteres
Bioorganic and Medicinal Chemistry Letters. 2024; 113: 129965 (7 pp.). https://doi.org/10.1016/j.bmcl.2024.129965
DORA PSI

Fernández-Quintero ML, Guarnera E, Musil D, Pekar L, Sellmann C, Freire F, et al.
On the humanization of VHHs: Prospective case studies, experimental and computational characterization of structural determinants for functionality
Protein Science. 2024; 33(11): e5176 (25 pp.). https://doi.org/10.1002/pro.5176
DORA PSI

Ferretti S, Hamon J, de Kanter R, Scheufler C, Andraos-Rey R, Barbe S, et al.
Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers
Nature. 2024; 629(8011): 443-449. https://doi.org/10.1038/s41586-024-07350-y
DORA PSI

Gehl M, Demmer U, Ermler U, Shima S
Mutational and structural studies of (βα)₈-barrel fold methylene-tetrahydropterin reductases utilizing a common catalytic mechanism
Protein Science. 2024; 33(6): e5018 (18 pp.). https://doi.org/10.1002/pro.5018
DORA PSI

Glover H, Saßmannshausen T, Bertrand Q, Trabuco M, Slavov C, Bacchin A, et al.
Photoswitch dissociation from a G protein-coupled receptor resolved by time-resolved serial crystallography
Nature Communications. 2024; 15(1): 10837 (13 pp.). https://doi.org/10.1038/s41467-024-55109-w
DORA PSI

Gotthard G, Mous S, Weinert T, Maia RNA, James D, Dworkowski F, et al.
Capturing the blue-light activated state of the Phot-LOV1 domain from Chlamydomonas reinhardtii using time-resolved serial synchrotron crystallography
IUCrJ. 2024; 11(5): (17 pp.). https://doi.org/10.1107/S2052252524005608
DORA PSI

Halldórsson S, Hillringhaus L, Hojer C, Muranyi A, Schraeml M, Swiatek-de Lange M, et al.
Development of a first-in-class antibody and a specific assay for α-1,6-fucosylated prostate-specific antigen
Scientific Reports. 2024; 14(1): 16512 (11 pp.). https://doi.org/10.1038/s41598-024-67545-1
DORA PSI

Heine N, Weber A, Pautsch A, Gottschling D, Uphues I, Bauer M, et al.
Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability
Bioorganic and Medicinal Chemistry Letters. 2024; 112: 129930 (9 pp.). https://doi.org/10.1016/j.bmcl.2024.129930
DORA PSI

Hu Y, Schwab S, Deiss S, Escudeiro P, Van Heesch T, Joiner JD, et al.
Bacterial histone HBb from Bdellovibrio bacteriovorus compacts DNA by bending
Nucleic Acids Research. 2024; 52(14): 8193-8204. https://doi.org/10.1093/nar/gkae485
DORA PSI

Huang C-Y, Aumonier S, Olieric V, Wang M
Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals
Acta Crystallographica Section D: Structural Biology. 2024; 80(8): 620-628. https://doi.org/10.1107/S2059798324006697
DORA PSI

Huppertz M-C, Wilhelm J, Grenier V, Schneider MW, Falt T, Porzberg N, et al.
Recording physiological history of cells with chemical labeling
Science. 2024; 383(6685): 890-897. https://doi.org/10.1126/science.adg0812
DORA PSI

Igawa H, Konst ZA, Therrien E, Shelley M, Koldsø H, Bos PH, et al.
Discovery of a novel mutant-selective epidermal growth factor feceptor inhibitor using an in silico enabled drug discovery platform
Journal of Medicinal Chemistry. 2024; 67(24): 21811-21840. https://doi.org/10.1021/acs.jmedchem.4c01405
DORA PSI

Joshi T, Demmer U, Schneider C, Glaser T, Warkentin E, Ermler U, et al.
The Phosphatase RosC from Streptomyces davaonensis is Used for Roseoflavin Biosynthesis and has Evolved to Largely Prevent Dephosphorylation of the Important Cofactor Riboflavin-5′-phosphate
Journal of Molecular Biology. 2024; 436(20): 168734 (14 pp.). https://doi.org/10.1016/j.jmb.2024.168734
DORA PSI

Kageji H, Momose T, Nagamoto Y, Togashi N, Yasumatsu I, Nishikawa Y, et al.
Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation
Bioorganic and Medicinal Chemistry Letters. 2024; 98: 129575 (7 pp.). https://doi.org/10.1016/j.bmcl.2023.129575
DORA PSI

Kawano S, Kawada MI, Fukushima S, Arai Y, Shibata T, Miyano SW
Antitumor activity of Tasurgratinib as an orally available FGFR1-3 inhibitor in Cholangiocarcinoma models with FGFR2-fusion
Anticancer Research. 2024; 44(6): 2393-2406. https://doi.org/10.21873/anticanres.17046
DORA PSI

Kielkopf CS, Shneider MM, Leiman PG, Taylor NMI
T6SS-associated Rhs toxin-encapsulating shells: structural and bioinformatical insights into bacterial weaponry and self-protection
Structure. 2024; 32(12): 2375-2389.e5. https://doi.org/10.1016/j.str.2024.10.008
DORA PSI

Kotschy J, Söldner B, Singh H, Vasa SK, Linser R
Microsecond timescale conformational dynamics of a small-molecule ligand within the active site of a protein
Angewandte Chemie International Edition. 2024; 63(5): e202313947 (6 pp.). https://doi.org/10.1002/anie.202313947
DORA PSI

Kozicka Z, Suchyta DJ, Focht V, Kempf G, Petzold G, Jentzsch M, et al.
Design principles for cyclin K molecular glue degraders
Nature Chemical Biology. 2024; 20(1): 93-102. https://doi.org/10.1038/s41589-023-01409-z
DORA PSI

Kuhn B, Ritter M, Hornsperger B, Bell C, Kocer B, Rombach D, et al.
Structure-guided discovery of cis-hexahydro-pyrido-oxazinones as reversible, drug-like monoacylglycerol lipase inhibitors
Journal of Medicinal Chemistry. 2024; 67(20): 18448-18464. https://doi.org/10.1021/acs.jmedchem.4c01769
DORA PSI

Langer LM, Kurscheidt K, Basquin J, Bonneau F, Iermak I, Basquin C, et al.
UPF1 helicase orchestrates mutually exclusive interactions with the SMG6 endonuclease and UPF2
Nucleic Acids Research. 2024; 52(10): 6036-6048. https://doi.org/10.1093/nar/gkae323
DORA PSI

Langlois JB, Brenneisen S, Rodde S, Vangrevelinghe E, Rose G, Lerch P, et al.
Identification of TAK-756, a potent TAK1 inhibitor for the treatment of osteoarthritis through intra-articular administration
Journal of Medicinal Chemistry. 2024; 67(23): 21163-21185. https://doi.org/10.1021/acs.jmedchem.4c01938
DORA PSI

Lin JJ, Horan JC, Tangpeerachaikul A, Swalduz A, Valdivia A, Johnson ML, et al.
NVL-655 is a selective and brain-penetrant inhibitor of diverse ALK-mutant oncoproteins, including lorlatinib-resistant compound mutations
Cancer Discovery. 2024; 14(12): 2367-2386. https://doi.org/10.1158/2159-8290.CD-24-0231
DORA PSI

Mackay A, Velcicky J, Gommermann N, Mattes H, Janser P, Wright M, et al.
Discovery of NP3-253, a potent brain penetrant inhibitor of the NLRP3 inflammasome
Journal of Medicinal Chemistry. 2024; 67(23): 20780-20798. https://doi.org/10.1021/acs.jmedchem.4c02350
DORA PSI

McCarver S, Hanna L, Samant A, Thompson AA, Seierstad M, Saha A, et al.
Structure-based optimization of selective and brain penetrant CK1δ inhibitors for the treatment of circadian disruptions
ACS Medicinal Chemistry Letters. 2024; 15(4): 486-492. https://doi.org/10.1021/acsmedchemlett.3c00523
DORA PSI

McGovern-Gooch KR, Mani N, Gotchev D, Ardzinski A, Kowalski R, Sheraz M, et al.
Biological characterization of AB-343, a novel and potent SARS-CoV-2 M^pro inhibitor with pan-coronavirus activity
Antiviral Research. 2024; 232: 106038 (9 pp.). https://doi.org/10.1016/j.antiviral.2024.106038
DORA PSI

Meibom D, Wasnaire P, Beyer K, Broehl A, Cancho-Grande Y, Elowe N, et al.
BAY-9835: discovery of the first orally bioavailable ADAMTS7 inhibitor
Journal of Medicinal Chemistry. 2024; 67(4): 2907-2940. https://doi.org/10.1021/acs.jmedchem.3c02036
DORA PSI

Melero C, Budiardjo SJ, Daruwalla A, Larrabee L, Ganichkin O, Heiler AJ, et al.
CD200R1 immune checkpoint blockade by the first-in-human anti-CD200R1 antibody 23ME-00610: molecular mechanism and engineering of a surrogate antibody
mAbs. 2024; 16(1): 2410316 (13 pp.). https://doi.org/10.1080/19420862.2024.2410316
DORA PSI

Meyer C, Garzia A, Miller MW, Huggins DJ, Myers RW, Hoffmann HH, et al.
Small-molecule inhibition of SARS-CoV-2 NSP14 RNA cap methyltransferase
Nature. 2024: e2108709118 (29 pp.). https://doi.org/10.1038/s41586-024-08320-0
DORA PSI

Mowat J, Carretero R, Leder G, Aiguabella Font N, Neuhaus R, Berndt S, et al.
Discovery of BAY-405: An azaindole-based MAP4K1 inhibitor for the enhancement of T-cell immunity against cancer
Journal of Medicinal Chemistry. 2024; 67(19): 17429-17453. https://doi.org/10.1021/acs.jmedchem.4c01325
DORA PSI

Murer P, Brannetti B, Rondeau JM, Petersen L, Egli N, Popp S, et al.
Discovery and development of ANV419, an IL-2/anti-IL-2 antibody fusion protein with potent CD8+ T and natural killer cell-stimulating capacity for cancer immunotherapy
mAbs. 2024; 16(1): 2381891 (15 pp.). https://doi.org/10.1080/19420862.2024.2381891
DORA PSI

Münzker L, Kimani SW, Fowkes MM, Dong A, Zheng H, Li Y, et al.
A ligand discovery toolbox for the WWE domain family of human E3 ligases
Communications Biology. 2024; 7(1): 901 (15 pp.). https://doi.org/10.1038/s42003-024-06584-w
DORA PSI

Oka Y, Abe-Sato K, Tabuse H, Yasukawa Y, Yahara T, Nishimoto T, et al.
Discovery of TP0628103: A highly potent and selective MMP-7 inhibitor with reduced OATP-mediated clearance designed by shifting isoelectric points
Journal of Medicinal Chemistry. 2024; 67(2): 1406-1420. https://doi.org/10.1021/acs.jmedchem.3c01967
DORA PSI

Pala D, Clark D, Edwards C, Pasqua E, Tigli L, Pioselli B, et al.
Design and synthesis of novel 8-(azaindolyl)-benzoazepinones as potent and selective ROCK inhibitors
RSC Medicinal Chemistry. 2024; 15(11): 3862-3879. https://doi.org/10.1039/d4md00313f
DORA PSI

Popow J, Farnaby W, Gollner A, Kofink C, Fischer G, Wurm M, et al.
Targeting cancer with small-molecule pan-KRAS degraders
Science. 2024; 385(6715): 1338-1347. https://doi.org/10.1126/science.adm8684
DORA PSI

Porfetye AT, Stege P, Rebollido-Rios R, Hoffmann D, Schrader T, Vetter IR
How Do molecular tweezers bind to proteins? Lessons from X-ray crystallography
Molecules. 2024; 29(8): 1764 (21 pp.). https://doi.org/10.3390/molecules29081764
DORA PSI

Schmidt M, Grethe C, Recknagel S, Kipka GM, Klink N, Gersch M
N-cyanopiperazines as specific covalent inhibitors of the deubiquitinating enzyme UCHL1
Angewandte Chemie International Edition. 2024; 63(12): e202318849 (10 pp.). https://doi.org/10.1002/anie.202318849
DORA PSI

Schneberger N, Hendricks P, Peter MF, Gehrke E, Binder SC, Koenig PA, et al.
Allosteric substrate release by a sialic acid TRAP transporter substrate binding protein
Communications Biology. 2024; 7(1): 1559 (11pp.). https://doi.org/10.1038/s42003-024-07263-6
DORA PSI

Schwab S, Hu Y, van Erp B, Cajili MKM, Hartmann MD, Hernandez Alvarez B, et al.
Histones and histone variant families in prokaryotes
Nature Communications. 2024; 15(1): 7950 (13 pp.). https://doi.org/10.1038/s41467-024-52337-y
DORA PSI

Shevalev R, Bischof L, Sapegin A, Bunev A, Olga G'eva, Kantin G, et al.
Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode
European Journal of Medicinal Chemistry. 2024; 270: 116328 (10 pp.). https://doi.org/10.1016/j.ejmech.2024.116328
DORA PSI

Skudlarek JW, Cooke AJ, Mitchell HJ, Babaoglu K, Shaw AW, Tong L, et al.
Cerastecin inhibition of the lipooligosaccharide transporter MsbA to combat Acinetobacter baumannii: from screening impurity to in Vivo efficacy
Journal of Medicinal Chemistry. 2024; 67: 15620-15675. https://doi.org/10.1021/acs.jmedchem.4c01277
DORA PSI

Solà Colom M, Fu Z, Gunkel P, Güttler T, Trakhanov S, Srinivasan V, et al.
A checkpoint function for Nup98 in nuclear pore formation suggested by novel inhibitory nanobodies
EMBO Journal. 2024; 43(11): 2198-2232. https://doi.org/10.1038/s44318-024-00081-w
DORA PSI

Swarnkar A, Leidner F, Rout AK, Ainatzi S, Schmidt CC, Becker S, et al.
Determinants of chemoselectivity in ubiquitination by the J2 family of ubiquitin-conjugating enzymes
EMBO Journal. 2024; 43: 6705-6739. https://doi.org/10.1038/s44318-024-00301-3
DORA PSI

Teuber A, Schulz T, Fletcher BS, Gontla R, Mühlenberg T, Zischinsky M-L, et al.
Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA
Nature Communications. 2024; 15(1): 63 (11 pp.). https://doi.org/10.1038/s41467-023-44376-8
DORA PSI

Thisted T, Smith FD, Mukherjee A, Kleschenko Y, Feng F, Jiang ZG, et al.
VISTA checkpoint inhibition by pH-selective antibody SNS-101 with optimized safety and pharmacokinetic profiles enhances PD-1 response
Nature Communications. 2024; 15(1): 2917 (16 pp.). https://doi.org/10.1038/s41467-024-47256-x
DORA PSI

Thoma G, Miltz W, Srinivas H, Penno CA, Kiffe M, Gajewska M, et al.
Structure-guided elaboration of a fragment-like hit into an orally efficacious leukotriene A4 hydrolase inhibitor
Journal of Medicinal Chemistry. 2024; 67(6): 5093-5108. https://doi.org/10.1021/acs.jmedchem.4c00290
DORA PSI

Toledo-Patiño S, Goetz SK, Shanmugaratnam S, Höcker B, Farías-Rico JA
Molecular handcraft of a well-folded protein chimera
FEBS Letters. 2024; 598(11): 1375-1386. https://doi.org/10.1002/1873-3468.14856
DORA PSI

Vandyck K, McGowan DC, Luong XG, Stevens SK, Jekle A, Gupta K, et al.
Discovery and preclinical profile of ALG-055009, a potent and selective thyroid hormone receptor beta (THR-β) agonist for the treatment of MASH
Journal of Medicinal Chemistry. 2024; 67: 14840-14851. https://doi.org/10.1021/acs.jmedchem.4c01029
DORA PSI

Velcicky J, Bauer MR, Schlapbach A, Lapointe G, Meyer A, Vögtle M, et al.
Discovery and In vivo exploration of 1,3,4-oxadiazole and α-fluoroacrylate containing IL-17 inhibitors
Journal of Medicinal Chemistry. 2024; 67(18): 16692-16711. https://doi.org/10.1021/acs.jmedchem.4c01520
DORA PSI

Velcicky J, Janser P, Gommermann N, Brenneisen S, Ilic S, Vangrevelinghe E, et al.
Discovery of potent, orally bioavailable, tricyclic NLRP3 inhibitors
Journal of Medicinal Chemistry. 2024; 67: 1544-1562. https://doi.org/10.1021/acs.jmedchem.3c02098
DORA PSI

Vulpetti A, Rondeau JM, Bellance MH, Blank J, Boesch R, Boettcher A, et al.
Ligandability assessment of IL-1β by integrated hit identification approaches
Journal of Medicinal Chemistry. 2024; 67: 8141-8160. https://doi.org/10.1021/acs.jmedchem.4c00240
DORA PSI

Wang X, Gotchev D, Fan KY, Vega MM, Mani N, McGovern-Gooch K, et al.
Rational design of macrocyclic noncovalent inhibitors of SARS-CoV-2 M^pro from a DNA-encoded chemical library screening hit that demonstrate potent inhibition against pan-coronavirus homologues and nirmatrelvir-resistant variants
Journal of Medicinal Chemistry. 2024. https://doi.org/10.1021/acs.jmedchem.4c02009
DORA PSI

Abe-Sato K, Tabuse H, Kanazawa H, Kamitani M, Endo M, Tokura S, et al.
Structure-based optimization and biological evaluation of potent and selective MMP-7 inhibitors for kidney fibrosis
Journal of Medicinal Chemistry. 2023; 66(21): 14653-14668. https://doi.org/10.1021/acs.jmedchem.3c01166
DORA PSI

Adam S, Zheng D, Klein A, Volz C, Mullen W, Shirran SL, et al.
Unusual peptide-binding proteins guide pyrroloindoline alkaloid formation in crocagin biosynthesis
Nature Chemistry. 2023; 15(4): 560-568. https://doi.org/10.1038/s41557-023-01153-w
DORA PSI

Alper P, Betschart C, André C, Boulay T, Cheng D, Deane J, et al.
Discovery of the TLR7/8 antagonist MHV370 for treatment of systemic autoimmune diseases
ACS Medicinal Chemistry Letters. 2023; 14(8): 1054-1062. https://doi.org/10.1021/acsmedchemlett.3c00136
DORA PSI

Berneburg I, Stumpf M, Velten A-S, Rahlfs S, Przyborski J, Becker K, et al.
Structure of Leishmania donovani 6-phosphogluconate dehydrogenase and inhibition by phosphine gold(I) complexes: a potential approach to leishmaniasis treatment
International Journal of Molecular Sciences. 2023; 24(10): 8615 (20 pp.). https://doi.org/10.3390/ijms24108615
DORA PSI

Blum A, Dorsch D, Linde N, Brandstetter S, Buchstaller H-P, Busch M, et al.
Identification of M4205 - a highly selective inhibitor of KIT mutations for treatment of unresectable metastatic or recurrent gastrointestinal stromal tumors
Journal of Medicinal Chemistry. 2023; 66(4): 2386-2395. https://doi.org/10.1021/acs.jmedchem.2c00851
DORA PSI

Boland C, Huang C-Y, Shanker Kaki S, Wang M, Olieric V, Caffrey M
Se-MAG is a convenient additive for experimental phasing and structure determination of membrane proteins crystallised by the lipid cubic phase (in meso) method
Crystals. 2023; 13(9): 1402 (20 pp.). https://doi.org/10.3390/cryst13091402
DORA PSI

Buchstaller H-P, Sala-Hojman A, Leiendecker M, Albers J, Anlauf U, Berges N, et al.
Discovery of cycloalkyl[c]thiophenes as novel scaffolds for hypoxia-inducible factor-2α inhibitors
Journal of Medicinal Chemistry. 2023; 66(13): 8666-8686. https://doi.org/10.1021/acs.jmedchem.3c00332
DORA PSI

Bührmann M, Kallepu S, Warmuth JD, Wiese JN, Ehrt C, Vatheuer H, et al.
FRAGTORY: pharmacophore-focused design, synthesis, and evaluation of an sp³-enriched fragment library
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Optimization of covalent MKK7 inhibitors via crude nanomole-scale libraries
Journal of Medicinal Chemistry. 2022; 65(15): 10341-10356. https://doi.org/10.1021/acs.jmedchem.1c02206
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Goepfert A, Barske C, Lehmann S, Wirth E, Willemsen J, Gudjonsson JE, et al.
IL-17-induced dimerization of IL-17RA drives the formation of the IL-17 signalosome to potentiate signaling
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Grethe C, Schmidt M, Kipka G-M, O’Dea R, Gallant K, Janning P, et al.
Structural basis for specific inhibition of the deubiquitinase UCHL1
Nature Communications. 2022; 13(1): 5950 (17 pp.). https://doi.org/10.1038/s41467-022-33559-4
DORA PSI

Heim C, Hartmann MD
High-resolution structures of the bound effectors avadomide (CC-122) and iberdomide (CC-220) highlight advantages and limitations of the MsCI4 soaking system
Acta Crystallographica Section D: Structural Biology. 2022; 78: 290-298. https://doi.org/10.1107/S2059798322000092
DORA PSI

Heim C, Spring AK, Kirchgäßner S, Schwarzer D, Hartmann MD
Identification and structural basis of C-terminal cyclic imides as natural degrons for cereblon
Biochemical and Biophysical Research Communications. 2022; 637: 66 (7 pp.)-72. https://doi.org/10.1016/j.bbrc.2022.11.001
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Heimsch KC, Gertzen CGW, Schuh AK, Nietzel T, Rahlfs S, Przyborski JM, et al.
Structure and function of redox-sensitive superfolder green fluorescent protein variant
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Hernández Lozada NJ, Hong B, Wood JC, Caputi L, Basquin J, Chuang L, et al.
Biocatalytic routes to stereo-divergent iridoids
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Huang Y, Sendzik M, Zhang J, Gao Z, Sun Y, Wang L, et al.
Discovery of the clinical candidate MAK683: an EED-directed, allosteric, and selective PRC2 inhibitor for the treatment of advanced malignancies
Journal of Medicinal Chemistry. 2022; 65(7): 5317-5333. https://doi.org/10.1021/acs.jmedchem.1c02148
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Huang C-Y, Aumonier S, Engilberge S, Eris D, Smith KML, Leonarski F, et al.
Probing ligand binding of endothiapepsin by 'temperature-resolved' macromolecular crystallography
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Hunziker D, Reinehr S, Palmhof M, Wagner N, Biniasch T, Stute G, et al.
Synthesis, characterization, and in vivo evaluation of a novel potent autotaxin-inhibitor
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Huyton T, Jaiswal M, Taxer W, Fischer M, Görlich D
Crystal structures of FNIP/FGxxFN motif-containing leucine-rich repeat proteins
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Iskhakova ZI, Zhuravleva DE, Heim C, Hartmann MD, Laykov AV, Forchhammer K, et al.
PotN represents a novel energy-state sensing PII subfamily, occurring in firmicutes
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Kemble AM, Hornsperger B, Ruf I, Richter H, Benz J, Kuhn B, et al.
A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature
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Kofink C, Trainor N, Mair B, Wöhrle S, Wurm M, Mischerikow N, et al.
A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo
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Krasavin M, Bubyrev A, Kazantsev A, Heim C, Maiwald S, Zhukovsky D, et al.
Replacing the phthalimide core in thalidomide with benzotriazole
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Kubacka D, Kozarski M, Baranowski MR, Wojcik R, Panecka‐Hofman J, Strzelecka D, et al.
Substrate‐based design of cytosolic nucleotidase IIIB inhibitors and structural insights into inhibition mechanism
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Ladduwahetty T, Lee MR, Maillard MC, Cachope R, Todd D, Barnes M, et al.
Identification of a potent, selective, and brain-penetrant Rho kinase inhibitor and its activity in a mouse model of Huntington's disease
Journal of Medicinal Chemistry. 2022; 65(14): 9819-9845. https://doi.org/10.1021/acs.jmedchem.2c00474
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Langley C, Tatsis E, Hong B, Nakamura Y, Paetz C, Stevenson CEM, et al.
Expansion of the catalytic repertoire of alcohol dehydrogenases in plant metabolism
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Langlois CR, Beier V, Karayel O, Chrustowicz J, Sherpa D, Mann M, et al.
A GID E3 ligase assembly ubiquitinates an Rsp5 E3 adaptor and regulates plasma membrane transporters
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DORA PSI

Langousis G, Sanchez J, Kempf G, Matthias P
Expression and crystallization of HDAC6 tandem catalytic domains
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Lategahn J, Tumbrink HL, Schultz-Fademrecht C, Heimsoeth A, Werr L, Niggenaber J, et al.
Insight into targeting exon20 insertion mutations of the epidermal growth factor receptor with wild type-sparing inhibitors
Journal of Medicinal Chemistry. 2022; 65(9): 6643-6655. https://doi.org/10.1021/acs.jmedchem.1c02080
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Li D, Sloman DL, Achab A, Zhou H, McGowan MA, White C, et al.
Oxetane promise delivered: discovery of long-acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing
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Lorthiois E, Gerspacher M, Beyer KS, Vaupel A, Leblanc C, Stringer R, et al.
JDQ443, a structurally novel, pyrazole-based, covalent inhibitor of KRAS^G12C for the treatment of solid tumors
Journal of Medicinal Chemistry. 2022; 65(24): 16173-16203. https://doi.org/10.1021/acs.jmedchem.2c01438
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Luebben AV, Bender D, Becker S, Crowther LM, Erven I, Hofmann K, et al.
Cln5 represents a new type of cysteine-based S-depalmitoylase linked to neurodegeneration
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Mata G, Miles DH, Drew SL, Fournier J, Lawson KV, Mailyan AK, et al.
Design, synthesis, and structure-activity relationship optimization of pyrazolopyrimidine amide inhibitors of phosphoinositide 3-kinase γ (PI3Kγ)
Journal of Medicinal Chemistry. 2022; 65(2): 1418-1444. https://doi.org/10.1021/acs.jmedchem.1c01153
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Milder FJ, Jongeneelen M, Ritschel T, Bouchier P, Bisschop IJM, de Man M, et al.
Universal stabilization of the influenza hemagglutinin by structure-based redesign of the pH switch regions
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Moore KP, Schwaid AG, Tudor M, Park S, Beshore DC, Converso A, et al.
A phenotypic screen identifies potent DPP9 inhibitors capable of killing HIV-1 infected cells
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Obst-Sander U, Ricci A, Kuhn B, Friess T, Koldewey P, Kuglstatter A, et al.
Discovery of novel allosteric EGFR L858R inhibitors for the treatment of non-small-cell lung cancer as a single agent or in combination with Osimertinib
Journal of Medicinal Chemistry. 2022; 65(19): 13052-13073. https://doi.org/10.1021/acs.jmedchem.2c00893
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Overbeck JH, Stelzig D, Fuchs AL, Wurm JP, Sprangers R
Observation of conformational changes that underlie the catalytic cycle of Xrn2
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Pedrini B, Finke AD, Marsh M, Luporini P, Vallesi A, Alimenti C
Crystal structure of the pheromone Er-13 from the ciliate Euplotes raikovi, with implications for a protein-protein association model in pheromone/receptor interactions
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Rai A, Singh AK, Bleimling N, Posern G, Vetter IR, Goody RS
Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector
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Rigamonti N, Veitonmäki N, Domke C, Barsin S, Jetzer S, Abdelmotaleb O, et al.
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Smith CR, Kulyk S, Ahmad MUD, Arkhipova V, Christensen JG, Gunn RJ, et al.
Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits
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Tosstorff A, Rudolph MG, Cole JC, Reutlinger M, Kramer C, Schaffhauser H, et al.
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
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Vollheyde K, Kühnel K, Lambrecht F, Kawelke S, Herrfurth C, Feussner I
Crystal structure of the bifunctional wax synthase 1 from Acinetobacter baylyi suggests a conformational change upon substrate binding and formation of additional substrate binding sites
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Vulpetti A, Lingel A, Dalvit C, Schiering N, Oberer L, Henry C, et al.
Efficient Screening of Target-Specific Selected Compounds in Mixtures by ¹⁹F NMR Binding Assay with Predicted ¹⁹F NMR Chemical Shifts
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Weidenweber S, Schühle K, Lippert ML, Mock J, Seubert A, Demmer U, et al.
Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism
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Weisberg E, Chowdhury B, Meng C, Case AE, Ni W, Garg S, et al.
BRD9 degraders as chemosensitizers in acute leukemia and multiple myeloma
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Weiss A, Lorthiois E, Barys L, Beyer KS, Bomio-Confaglia C, Burks H, et al.
Discovery, preclinical characterization, and early clinical activity of JDQ443, a structurally novel, potent, and selective covalent oral inhibitor of KRASG12C
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Wen X, Leisinger F, Leopold V, Seebeck FP
Synthetic reagents for enzyme-catalyzed methylation
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Wilson A, Andreeva EA, Niziński S, Talbot L, Hartmann E, Schlichting I, et al.
Structure-function-dynamics relationships in the peculiar Planktothrix PCC7805 OCP1: impact of his-tagging and carotenoid type
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Xu G, Liu Z, Wang X, Lu T, Desjarlais RL, Thieu T, et al.
Discovery of potent and orally bioavailable pyridine N-oxide-based factor XIa inhibitors through exploiting nonclassical interactions
Journal of Medicinal Chemistry. 2022; 65(15): 10419-10440. https://doi.org/10.1021/acs.jmedchem.2c00442
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de la Roche NM, Mühlethaler T, Di Martino RMC, Ortega JA, Gioia D, Roy B, et al.
Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents
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