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Page 1
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. 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
Target 2035 - an update on private sector contributions.
Ackloo S, Antolin AA, Bartolome JM, Beck H, Bullock A, Betz UAK, Böttcher J, Brown PJ, Chaturvedi M, Crisp A, Daniels D, Dreher J, Edfeldt K, Edwards AM, Egner U, Elkins J, Fischer C, Glendorf T, Goldberg S, Hartung IV, Hillisch A, Homan E, Knapp S, Köster M, Krämer O, Llaveria J, Lessel U, Lindemann S, Linderoth L, Matsui H, Michel M, Montel F, Mueller-Fahrnow A, Müller S, Owen DR, Saikatendu KS, Santhakumar V, Sanderson W, Scholten C, Schapira M, Sharma S, Shireman B, Sundström M, Todd MH, Tredup C, Venable J, Willson TM, Arrowsmith CH. Ackloo S, et al. RSC Med Chem. 2023 Mar 16;14(6):1002-1011. doi: 10.1039/d2md00441k. eCollection 2023 Jun 22. RSC Med Chem. 2023. PMID: 37360399 Free PMC article.
Protein-ligand data at scale to support machine learning.
Edwards AM, Owen DR; Structural Genomics Consortium Target 2035 Working Group. Edwards AM, et al. Nat Rev Chem. 2025 Sep;9(9):634-645. doi: 10.1038/s41570-025-00737-z. Epub 2025 Jul 23. Nat Rev Chem. 2025. PMID: 40702244 Review.
Comparison of Large Chemical Spaces.
Lessel U, Lemmen C. Lessel U, et al. ACS Med Chem Lett. 2019 Sep 11;10(10):1504-1510. doi: 10.1021/acsmedchemlett.9b00331. eCollection 2019 Oct 10. ACS Med Chem Lett. 2019. PMID: 31620241 Free PMC article.
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13.
Herasymenko O, Silva M, Abu-Saleh AAA, Ahmad A, Alvarado-Huayhuaz J, Arce OEA, Armstrong RJ, Arrowsmith C, Bachta KE, Beck H, Berta D, Bieniek MK, Blay V, Bolotokova A, Bourne PE, Breznik M, Brown PJ, Campbell ADG, Carosati E, Chau I, Cole DJ, Cree B, Dehaen W, Denzinger K, Dos Santos Machado K, Dunn I, Durai P, Edfeldt K, Edwards A, Fayne D, Felfoldi D, Friston K, Ghiabi P, Gibson E, Günther J, Gunnarsson A, Hillisch A, Houston DR, Jensen JH, Harding RJ, Harris KS, Hoffer L, Hogner A, Horton JT, Houliston S, Hultquist JF, Hutchinson A, Irwin JJ, Jukič M, Kandwal S, Karlova A, Katis VL, Kich RP, Kireev D, Koes D, Inniss NL, Lessel U, Liu S, Loppnau P, Lu W, Martino S, McGibbon M, Meiler J, Mettu A, Money-Kyrle S, Moretti R, Moroz YS, Muvva C, Newman JA, Obendorf L, Paige B, Pandit A, Park K, Perveen S, Pirie R, Poda G, Protopopov M, Pütter V, Ricci F, Roper NJ, Rosta E, Rzhetskaya M, Sabnis Y, Satchell KJF, Schmitt Kremer F, Scott T, Seitova A, Steinmann C, Talagayev V, Tarkhanova OO, Tatum NJ, Treleaven D, Velasque Werhli A, Walters WP, Wang X, Wells J, Wells G, Westermaier Y, Wolber G, Wortmann L, Zhang J, Zhao Z, Zheng S, Schapira M. Herasymenko O, et al. J Chem Inf Model. 2025 Jul 14;65(13):6884-6898. doi: 10.1021/acs.jcim.5c00535. Epub 2025 Jun 20. J Chem Inf Model. 2025. PMID: 40539604 Free PMC article.
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks.
Kramer C, Chodera J, Damm-Ganamet KL, Gilson MK, Günther J, Lessel U, Lewis RA, Mobley D, Nittinger E, Pecina A, Schapira M, Walters WP. Kramer C, et al. J Chem Inf Model. 2025 Mar 10;65(5):2180-2190. doi: 10.1021/acs.jcim.4c02296. Epub 2025 Feb 14. J Chem Inf Model. 2025. PMID: 39951479 Review.
Searching Fragment Spaces with feature trees.
Lessel U, Wellenzohn B, Lilienthal M, Claussen H. Lessel U, et al. J Chem Inf Model. 2009 Feb;49(2):270-9. doi: 10.1021/ci800272a. J Chem Inf Model. 2009. PMID: 19434829
24 results