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An Internal Sulfur-Lone Pair Interaction Enabled the Discovery of Potent and Sub-Family Selective PKMYT1 Inhibitors 内部硫-孤对电子相互作用促成了高效且亚家族选择性的PKMYT1抑制剂的发现 Wang, Yazhou; Wang, Chao; Wang, Xiaomin; Liu, Tingting; Cai, Xin; Zhang, Man; Aliper, Alex; Ren, Feng; Ding, Xiao; Zhavoronkov, Alex 分享 收藏
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AlphaFold Kinase Optimizer: Enhancing Virtual Screening Performance Through Automated Refinement of AlphaFold-Based Kinase Structures AlphaFold激酶优化器:通过自动化优化AlphaFold基激酶结构来增强虚拟筛选性能 Evteev, Sergei; Ivanenkov, Yan; Aiginin, Andrew; Kuznetsov, Maksim; Shayakhmetov, Rim; Knyazev, Maksim; Bezrukov, Dmitry; Malyshev, Alex; Malkov, Maxim; Aliper, Alex; Zhavoronkov, Alex 分享 收藏
Discovery of pyrrolopyrimidinone derivatives as potent PKMYT1 inhibitors for the treatment of cancer Wang, Chao; Wang, Yazhou; Meng, Fanye; Liu, Tingting; Wang, Xiaomin; Cai, Xin; Zhang, Man; Aliper, Alex; Ren, Feng; Zhavoronkov, Alex; Ding, Xiao 分享 收藏
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Discovery of 1(2H)-phthalazinone and 1(2H)-isoquinolinone derivatives as potent hematopoietic progenitor kinase 1 (HPK1) inhibitors Peng, Jingjing; Ding, Xiaoyu; Shih, Pei-Yu; Meng, Qingyuan; Ding, Xiao; Zhang, Man; Aliper, Alex; Ren, Feng; Lu, Hongfu; Zhavoronkov, Alex 分享 收藏
Precious2GPT: the combination of multiomics pretrained transformer and conditional diffusion for artificial multi-omics multi-species multi-tissue sample generation Sidorenko, Denis; Pushkov, Stefan; Sakip, Akhmed; Leung, Geoffrey Ho Duen; Lok, Sarah Wing Yan; Urban, Anatoly; Zagirova, Diana; Veviorskiy, Alexander; Tihonova, Nina; Kalashnikov, Aleksandr; Kozlova, Ekaterina; Naumov, Vladimir; Pun, Frank W.; Aliper, Alex; Ren, Feng; Zhavoronkov, Alex 分享 收藏
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Discovery of a Novel and Potent Cyclin-Dependent Kinase 8/19 (CDK8/19) Inhibitor for the Treatment of Cancer Xu, Jianyu; Qi, Hongyun; Wang, Zhen; Wang, Ling; Steurer, Barbara; Cai, Xin; Liu, Jinxin; Aliper, Alex; Zhang, Man; Ren, Feng; Zhavoronkov, Alex; Ding, Xiao 分享 收藏
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Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study Evteev, Sergei; Ivanenkov, Yan; Semenov, Ivan; Malkov, Maxim; Mazaleva, Olga; Bodunov, Artem; Bezrukov, Dmitry; Sidorenko, Denis; Terentiev, Victor; Malyshev, Alex; Zagribelnyy, Bogdan; Korzhenevskaya, Anastasia; Aliper, Alex; Zhavoronkov, Alex 分享 收藏
Discovery of 3-hydroxymethyl-azetidine derivatives as potent polymerase theta inhibitors Wang, Yazhou; Wang, Chao; Liu, Jinxin; Sun, Deheng; Meng, Fanye; Zhang, Man; Aliper, Alex; Ren, Feng; Zhavoronkov, Alex; Ding, Xiao 分享 收藏
A small-molecule TNIK inhibitor targets fibrosis in preclinical and clinical models 一种小分子TNIK抑制剂在临床前及临床模型中靶向纤维化 Ren, Feng; Aliper, Alex; Chen, Jian; Zhao, Heng; Rao, Sujata; Kuppe, Christoph; Ozerov, Ivan V.; Zhang, Man; Witte, Klaus; Kruse, Chris; Aladinskiy, Vladimir; Ivanenkov, Yan; Polykovskiy, Daniil; Fu, Yanyun; Babin, Eugene; Qiao, Junwen; Liang, Xing; Mou, Zhenzhen; Wang, Hui; Pun, Frank W.; Ayuso, Pedro Torres; Veviorskiy, Alexander; Song, Dandan; Liu, Sang; Zhang, Bei; Naumov, Vladimir; Ding, Xiaoqiang; Kukharenko, Andrey; Izumchenko, Evgeny; Zhavoronkov, Alex 分享 收藏
PandaOmics: An AI-Driven Platform for Therapeutic Target and Biomarker Discovery PandaOmics:基于人工智能的治疗靶点与生物标志物发现平台 Kamya, Petrina; Ozerov, Ivan V.; Pun, Frank W.; Tretina, Kyle; Fokina, Tatyana; Chen, Shan; Naumov, Vladimir; Long, Xi; Lin, Sha; Korzinkin, Mikhail; Polykovskiy, Daniil; Aliper, Alex; Ren, Feng; Zhavoronkov, Alex 分享 收藏
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nach0: multimodal natural and chemical languages foundation model Livne, Micha; Miftahutdinov, Zulfat; Tutubalina, Elena; Kuznetsov, Maksim; Polykovskiy, Daniil; Brundyn, Annika; Jhunjhunwala, Aastha; Costa, Anthony; Aliper, Alex; Aspuru-Guzik, Alan; Zhavoronkov, Alex 分享 收藏
Discovery of Tetrahydropyrazolopyrazine Derivatives as Potent and Selective MYT1 Inhibitors for the Treatment of Cancer Wang, Yazhou; Wang, Chao; Liu, Tingting; Qi, Hongyun; Chen, Shan; Cai, Xin; Zhang, Man; Aliper, Alex; Ren, Feng; Ding, Xiao; Zhavoronkov, Alex 分享 收藏