AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors
AI增强型自适应虚拟筛选平台可探索690亿个分子，并发现结构验证的FSP1抑制剂
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doi:10.1101/2023.04.25.537981
Cecchini, Domiziana; Nigam, AkshatKumar; Tang, Ming; Reis, Joana; Koop, Matt; Gottinger, Andrea; Nicoll, Callum Robert; Wang, Yao; Jayaraj, Abhilash; Çınaroğlu, Süleyman Selim; Törner, Ricarda; Malets, Yehor; Gehev, Minko; Das, Krishna M Padmanabha; Churion, Kelly; Kim, Jongwan; Thomas, Nidhin; Li, Yong; Seo, Hyuk-Soo; Dhe-Paganon, Sirano; Secker, Christopher; Haddadnia, Mohammad; Hasson, Alexander; Li, Minkai; Kumar, Abhishek; Levin-Konigsberg, Roni; Choi, Eun-Bee; Shapiro, Geoffrey I; Cox, Huel; Sebastian, Luke; Braithwaite, Chelsea; Bashyal, Puspalata; Radchenko, Dmytro S; Kumar, Aditya; Yang, Lei; Aquilanti, Pierre-Yves; Gabb, Henry; Alhossary, Amr; Wagner, Gerhard; Aspuru-Guzik, Alán; Moroz, Yurii S; Kalodimos, Charalampos G; Fackeldey, Konstantin; Schuetz, John D; Mattevi, Andrea; Arthanari, Haribabu; Gorgulla, Christoph
