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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.
Li F, Ackloo S, Arrowsmith CH, Ban F, Barden CJ, Beck H, Beránek J, Berenger F, Bolotokova A, Bret G, Breznik M, Carosati E, Chau I, Chen Y, Cherkasov A, Corte DD, Denzinger K, Dong A, Draga S, Dunn I, Edfeldt K, Edwards A, Eguida M, Eisenhuth P, Friedrich L, Fuerll A, Gardiner SS, Gentile F, Ghiabi P, Gibson E, Glavatskikh M, Gorgulla C, Guenther J, Gunnarsson A, Gusev F, Gutkin E, Halabelian L, Harding RJ, Hillisch A, Hoffer L, Hogner A, Houliston S, Irwin JJ, Isayev O, Ivanova A, Jacquemard C, Jarrett AJ, Jensen JH, Kireev D, Kleber J, Koby SB, Koes D, Kumar A, Kurnikova MG, Kutlushina A, Lessel U, Liessmann F, Liu S, Lu W, Meiler J, Mettu A, Minibaeva G, Moretti R, Morris CJ, Narangoda C, Noonan T, Obendorf L, Pach S, Pandit A, Perveen S, Poda G, Polishchuk P, Puls K, Pütter V, Rognan D, Roskams-Edris D, Schindler C, Sindt F, Spiwok V, Steinmann C, Stevens RL, Talagayev V, Tingey D, Vu O, Walters WP, Wang X, Wang Z, Wolber G, Wolf CA, Wortmann L, Zeng H, Zepeda CA, Zhang KYJ, Zhang J, Zheng S, Schapira M. Li F, et al. Among authors: vu o. J Chem Inf Model. 2024 Nov 25;64(22):8521-8536. doi: 10.1021/acs.jcim.4c01267. Epub 2024 Nov 5. J Chem Inf Model. 2024. PMID: 39499532
Binding of Natural Peptide Ligands to the Neuropeptide Y5 Receptor.
Rudolf S, Kaempf K, Vu O, Meiler J, Beck-Sickinger AG, Coin I. Rudolf S, et al. Among authors: vu o. Angew Chem Int Ed Engl. 2022 Jan 26;61(5):e202108738. doi: 10.1002/anie.202108738. Epub 2021 Dec 16. Angew Chem Int Ed Engl. 2022. PMID: 34822209 Free PMC article.
Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery.
Brown BP, Vu O, Geanes AR, Kothiwale S, Butkiewicz M, Lowe EW Jr, Mueller R, Pape R, Mendenhall J, Meiler J. Brown BP, et al. Among authors: vu o. Front Pharmacol. 2022 Feb 21;13:833099. doi: 10.3389/fphar.2022.833099. eCollection 2022. Front Pharmacol. 2022. PMID: 35264967 Free PMC article.
Highly Selective Y4 Receptor Antagonist Binds in an Allosteric Binding Pocket.
Schüß C, Vu O, Schubert M, Du Y, Mishra NM, Tough IR, Stichel J, Weaver CD, Emmitte KA, Cox HM, Meiler J, Beck-Sickinger AG. Schüß C, et al. Among authors: vu o. J Med Chem. 2021 Mar 11;64(5):2801-2814. doi: 10.1021/acs.jmedchem.0c02000. Epub 2021 Feb 17. J Med Chem. 2021. PMID: 33595306
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