PO.CH01.07 · 化学
Computational, Technological, and Mechanistic Advances
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974 · PDF AI驱动的、基于结构的药物发现及新型化合物作为CTLA-4/B7抑制剂的验证 AI-driven- structure-based drug discovery and validation of novel compounds as CTLA-4/B7 inhibitors Poonam Kalhotra, Tzayhri Gallardo-Velazquez, Guillermo Osorio-Revilla, Veera Chandra Sekhar Reddy Chittepu
- 975 975 基于深度学习的逆转癌症相关转录表型的新型疗法的筛选与设计 Deep learning-based screening and design of novel therapeutics that reverse cancer-associated transcriptional phenotypes Jing Xing, Mingdian Tan, Dmitry Leshchiner, Mengying Sun, Shreya Paithankar, Rama Shankar, Erika Lisabeth, Bilal Aleiwi, Ruoqiao Chen, Matthew Giletto, Richard Neubig, Samuel So, Edmund Ellsworth, Mei-Sze Chua, Jiayu Zhou, Bin Chen
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976 · PDF FGFR3-TACC3融合:跨肿瘤类型的多组学与机器学习特征刻画 FGFR3-TACC3 fusion: multi-omics and machine learning characterization across tumor types Manuel Pedregal, Esther Cabañas Morafraile, Balázs Győrffy, Ester Garcia, Miriam Dorta, Bernard Gaston Doger de Spéville, Emiliano Calvo, Alberto Ocaña, Victor Moreno Garcia
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977 · PDF VINI:一个用于在KRAS突变型胰腺癌中发现合理药物联合的多模态计算机模拟平台 VINI: A multimodal in silico platform for discovering rational drug combinations in KRAS-mutant pancreatic cancer Drasko Tomic
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978 · PDF 通过对转录组建模将癌症药物反应从细胞水平转化至患者水平的深度学习框架 Deep learning frameworks for translating cancer drug response from cell-level to patient-level by modeling transcriptome Sun Kim, Bonil Koo, Dongmin Bang, Inyoung Sung, Changyun Cho, Sangseon Lee, Kyoung Jae Won
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979 · PDF 用于致癌激酶抑制剂生成的DrugVLAB DrugVLAB for oncogenic kinase inhibitor generation Sun Kim, hyerin kim, Bokyung Park, Joonho Seong, kim youngkuk, Seokchol Hong, Changyun Cho, Heejoon Chae, Kyoung Jae Won
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980 · PDF 基于多模态化学基因组学建模的药物再利用用于PDAC的靶向治疗 Multimodal chemogenomic modeling-based drug repurposing for targeted therapy of PDAC Adil Ibrahim Mohammed, Zhaowei Han, Yuanhao Huang, Zihe Meng, Jie Liu, Shuibing Chen
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981 · PDF MTA-DTA:一个用于药物-靶标结合亲和力预测的多token注意力框架 MTA-DTA: A multi-token attention framework for drug-target binding affinity prediction Il-san Jeong, Seung-Woo Baek, Jee-Woo Seo, Yeo-Gyeong Yoon, Jae-Yoon Kim, Seon-Young Kim, Seon-Kyu Kim
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982 · PDF 药效团分析揭示nemtabrutinib与ibrutinib在多种酪氨酸激酶中的差异性结合模式 Pharmacophore profiling highlights diverging binding modes of nemtabrutinib and ibrutinib across tyrosine kinases Charly Empereur-mot, Giulio Sartori, Luca Pesce, Filippo Spriano, Chiara Tarantelli, Luciano Cascione, Alberto J. Arribas, Luca Aresu, Davide Rossi, Giovanna L.M. Damia, Massimo Broggini, Daniela Polino, Francesco Bertoni
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983 · PDF 超越活性位点:通过结构导向的片段晶体学筛选发现新型PYCR1变构结合位点 Beyond the active site: Discovery of novel PYCR1 allosteric binding sites via structure-oriented fragment crystallographic screening Olha Tarkhanova, Kaylen R. Meeks, Juan Ji, Caitlin J. Mattingly, Jay C. Nix, Mykola Protopopov, John J. Tanner
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984 · PDF 用于免疫肿瘤学候选药物免疫原性风险评估的MHC相关肽段蛋白质组学 MHC-associated peptide proteomics for immunogenicity risk assessment of immuno-oncology drug candidates Chloé Ackaert, Jana Schockaert, Aurélie Mazy, Christoph Schifflers, Martijn Vlaming, Elise Pepermans, Sofie Pattyn
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985 · PDF 三羰基高铼酸(bathophen)铼(I)有机金属化合物在胰腺导管腺癌中的抗癌疗效 Anticancer efficacy of tricarbonylperrhenato(bathophen)rhenium(I) organometallic compound in pancreatic ductal adenocarcinoma Ishita Saha, Cecilia Parpinelli, Birsen Varisli, Santosh Mandal, Santanu Bhattacharya
- 986 986 具有独特蓝色荧光特性的SN-38甲硅烷基醚类似物通过拓扑异构酶I抑制表现出强效抗癌活性 Silyl ethers analogs of SN-38 with unique blue-fluorescent properties exhibit potent anti-cancer activity through topoisomerase I inhibition Sanika Vaidya, Ashley Mo, Alyssa Yee-Xin Chia, Katelyn Li, Shreya Somani, Isabella Lo, Lekhya Menta, Gary Johanning, Feng Wang-Johanning, Edward Njoo
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987 · PDF 靶向蛋白降解中基于DIA的蛋白质组学生物信息学参数优化 Optimization of bioinformatics parameters for DIA-based proteomics in targeted protein degradation Hui Zhou, Yi Liu, Aijuan Yu, Naizhong Zheng
- 988 988 多异戊烯基磷酰酯抑制剂的合成、表征及对三阴性乳腺癌的生物学评价 Synthesis, characterization, and biological evaluation of polyisoprenylated phosphonyl ester inhibitors on triple-negative breast cancer Joshua Kofi Ablordeppey, Kweku Ofosu-Asante, Amarender Burra, Jahnissi Odoom, Desmond Kwakye, Nazarius S. Lamango
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989 · PDF PTBP1靶向siRNA重编程细胞代谢并诱导人胃癌细胞凋亡 PTBP1-targeted siRNA reprograms cellular metabolism and induces apoptosis in human gastric cancer cells Hirokatsu Hayashi, Keita Matsumoto, Masashi Kuno, Masahiro Fukada, Ryuichi Asai, Yuta Sato, Itaru Yasufuku, Tajima Jesse Yu, Yoshihiro Tanaka, Manabu Futamura, Nobuhisa Matsuhashi
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990 · PDF SR-B1基因变异体、抑制剂以及葡萄糖对乳腺癌IC50的影响 SR-B1 gene variants, inhibitors and the effect of glucose on IC50s in breast cancer Nandini Bhattacharya, Sree Aramgam, K. Sean Kimbro
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991 · PDF 抗肿瘤药物与缝隙连接增强剂在异质性结直肠癌中的协同效应 Synergistic effects of antineoplastic drugs and gap junction enhancer in heterogenous colorectal cancer Tomas Lugo, Annelise Nguyen
- 992 992 一种基于内化增强肽的新型靶向蛋白降解平台,用于细胞表面蛋白的溶酶体降解 A novel targeted protein degradation platform based on internalization-enhancing peptide for lysosomal degradation of cell-surface proteins Dae Young Kim, Dahye Sim, Daeho Park, Yujin Park, Hee Young Kang, Hoil Choi
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993 · PDF 从表型筛选到机制洞察:胶质母细胞瘤化疗增敏剂的理性发现 From phenotypic screening to mechanistic insight: Rational discovery of chemosensitizers for glioblastoma Lukas Gorecki, Lubica Muckova, Michaela Sadibolova, Ondrej Soukup
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994 · PDF 通过oncomiR驱动的DNA自组装实现选择性溶瘤 Selective oncolysis via oncomiR-driven DNA self assembly Akimitsu Okamoto, Kunihiko Morihiro, Makoto Yamamoto
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996 · PDF 新型磺酰胺-芳香胺杂合物:合成、细胞毒性筛选及抗癌活性的转录组学洞察 Novel sulfonamide-aromatic amine hybrids: Synthesis, cytotoxic screening, and transcriptomic insights into anticancer activity Mohamed A. Eltokhy, Eman A. Fayed, Moustafa S. Abusaif, Ahmed Ragab, Yousry A. Ammar, Sahar Radwan, Sanjay K. Srivastava
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997 · PDF 用于靶向蛋白降解的聚组氨酸靶向嵌合体(HisTACs)的开发 Development of polyHis-targeting chimeras (HisTACs) for targeted protein degradation Annan Sun, Dong Zhu, Hui Chen, Monica Billitti, Lingtao Jin, Dongwen Lyu, Guangrong Zheng
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998 · PDF NVL抑制剂苯并噻氮杂卓酮通过阻断核糖体生物合成靶向结直肠癌 The NVL inhibitor benzothiazepinone targets colorectal cancer by blocking ribosome biogenesis Ye Tao, Holly Guo, Min Fang, VIshal Khivansara, Shanhai Xie, Ashley Leach, Divya Reddy, Noelle S. Williams, Arin B. Aurora, Deepak Nijhawan, Jef K. De Brabander
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999 · PDF N/C端修饰:用于PET成像的增强型TROP2靶向环肽 N/C-terminus modification: enhanced TROP2-targeting cyclic peptide for PET imaging JONGMIN AN, Nisi Zhang, Marian Awadalla, SPENCER TUMBALE, Marina Raie, Basit Jan, Katherine W. Ferrara
- 1000 1000 功能化内酰胺的立体控制合成及其作为潜在抗三阴性乳腺癌药物的评价 Stereocontrolled synthesis and evaluation of functionalized lactams as potential anti-triple-negative breast cancer agents Leila Rahimian, Tolulope Omolekan, Ojasvi Dutta, Konstantin G. Kousoulas, Timothy K. Beng, Jean C. Chamcheu
- 1001 1001 靶向调控皮肤T细胞淋巴瘤中的F-actin:p38beta与p38gamma抑制剂的协同抑制 Targeting regulation of F-actin in cutaneous T-cell lymphoma: Synergistic inhibition of p38beta with p38gamma inhibitors Xu Hannah Zhang, Jack Hsiang, Markus Kalkum, Jun Wu, Steven T. Rosen
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1002 · PDF 针对纤维板层型肝细胞癌和蛋白酶体依赖性多发性骨髓瘤的平行药物开发策略 Parallel drug development strategies for fibrolamellar hepatocellular carcinoma and proteasome-dependent multiple myeloma Shalini Rawat, Najmeh Rahimi, Jared Alderman, Celeste Villasenor, Rodolfo Tello-Aburto, Barbara Lyons
- 1003 1003 通过GSH响应性互益前药靶向共递送gemcitabine和atRA,经氧化还原失衡和Pin1抑制增强细胞毒性 Targeted co-delivery of gemcitabine and atRA via a GSH-responsive mutual prodrug enhances cytotoxicity through redox imbalance and Pin1 inhibition Nanhee Song, Ilseob Kim, Chnagjin Lim, Dongwon Lee, Sun Il Choi, Yun-Hee Kim