CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV‑2 Helicase Nsp13

AbstractA critical assessment of computational hit-finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target. Twenty-three participating teams comprised of computational chemists and data scientists u...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Oleksandra Herasymenko (19251719) (author)
مؤلفون آخرون:	Madhushika Silva (17652608) (author), Abd Al-Aziz A. Abu-Saleh (8728878) (author), Ayaz Ahmad (210113) (author), Jesus Alvarado-Huayhuaz (21577229) (author), Oscar E. A. Arce (21577232) (author), Roly J. Armstrong (3987503) (author), Cheryl Arrowsmith (196614) (author), Kelly E. Bachta (21577235) (author), Hartmut Beck (3076206) (author), Denes Berta (17247757) (author), Mateusz K. Bieniek (15952191) (author), Vincent Blay (2867477) (author), Albina Bolotokova (9974699) (author), Philip E. Bourne (5755) (author), Marko Breznik (20113485) (author), Peter J. Brown (499896) (author), Aaron D. G. Campbell (21577238) (author), Emanuele Carosati (2019463) (author), Irene Chau (2276365) (author), Daniel J. Cole (213778) (author), Ben Cree (21577241) (author), Wim Dehaen (496141) (author), Katrin Denzinger (20113488) (author), Karina dos Santos Machado (21577244) (author), Ian Dunn (3259977) (author), Prasannavenkatesh Durai (122034) (author), Kristina Edfeldt (19495006) (author), Aled Edwards (265338) (author), Darren Fayne (1283628) (author), Daniel Felfoldi (21577247) (author), Kallie Friston (21577250) (author), Pegah Ghiabi (656241) (author), Elisa Gibson (10061704) (author), Judith Günther (4916107) (author), Anders Gunnarsson (1454497) (author), Alexander Hillisch (1353261) (author), Douglas R. Houston (185629) (author), Jan Halborg Jensen (21169834) (author), Rachel J. Harding (7847774) (author), Kate S. Harris (21577253) (author), Laurent Hoffer (1967848) (author), Anders Hogner (1397881) (author), Joshua T. Horton (10686953) (author), Scott Houliston (468620) (author), Judd F. Hultquist (12724492) (author), Ashley Hutchinson (803479) (author), John J. Irwin (465356) (author), Marko Jukič (4714740) (author), Shubhangi Kandwal (9410114) (author), Andrea Karlova (21577256) (author), Vittorio L. Katis (12503017) (author), Ryan P. Kich (21577259) (author), Dmitri Kireev (146259) (author), David Koes (179366) (author), Nicole L. Inniss (17754846) (author), Uta Lessel (2323663) (author), Sijie Liu (123139) (author), Peter Loppnau (273605) (author), Wei Lu (3580) (author), Sam Martino (21577262) (author), Miles McGibbon (21577265) (author), Jens Meiler (112401) (author), Akhila Mettu (20113518) (author), Sam Money-Kyrle (21577268) (author), Rocco Moretti (397433) (author), Yurii S. Moroz (119826) (author), Charuvaka Muvva (2862224) (author), Joseph A. Newman (17187676) (author), Leon Obendorf (9554684) (author), Brooks Paige (21577271) (author), Amit Pandit (11032959) (author), Keunwan Park (182774) (author), Sumera Perveen (9974693) (author), Rachael Pirie (17967310) (author), Gennady Poda (1479109) (author), Mykola Protopopov (21577274) (author), Vera Pütter (3989948) (author), Federico Ricci (423997) (author), Natalie J. Roper (21577277) (author), Edina Rosta (1306173) (author), Margarita Rzhetskaya (21577280) (author), Yogesh Sabnis (10646021) (author), Karla J. F. Satchell (11066694) (author), Frederico Schmitt Kremer (21577283) (author), Thomas Scott (1603144) (author), Almagul Seitova (141148) (author), Casper Steinmann (279530) (author), Valerij Talagayev (16820098) (author), Olga O. Tarkhanova (16699810) (author), Natalie J. Tatum (21577286) (author), Dakota Treleaven (21577289) (author), Adriano Velasque Werhli (21577292) (author), W. Patrick Walters (2160028) (author), Xiaowen Wang (15759) (author), Jude Wells (21577295) (author), Geoffrey Wells (297758) (author), Yvonne Westermaier (11228985) (author), Gerhard Wolber (115901) (author), Lars Wortmann (6190562) (author), Jixian Zhang (2806627) (author), Zheng Zhao (182853) (author), Shuangjia Zheng (6242057) (author), Matthieu Schapira (51934) (author)
منشور في:	2025
الموضوعات:	Biochemistry Medicine Pharmacology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified without complementary deep two compound scaffolds train ultrafast machine highly conserved covid functional assays resulted machine learning methods learning scoring functions conventional virtual screening 100 inhibitory ligands critical biophysical assays novel lead compounds 2 competition reveals biophysical assays screening paired learning models active learning vitro </ transcription complex subsequently procured six best rna site predict ligands k </ helicase activity growing docked finding experiments docking small diverse libraries distinct array crystallized fragments coronavirus replication computational hit computational chemists commercial catalogs central component approaches followed advanced computational >< sub </ sub 2 participants 1957 compounds 19 target 10 μm
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CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV‑2 Helicase Nsp13

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