Generative Models for De Novo Drug Design (English)
- New search for: Tong, Xiaochu
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- New search for: Tong, Xiaochu
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In:
Journal of Medicinal Chemistry
;
64
, 19
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14011-14027
;
2021
- Article (Journal) / Electronic Resource
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Title:Generative Models for De Novo Drug Design
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Additional title:J. Med. Chem.
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Contributors:Tong, Xiaochu ( author ) / Liu, Xiaohong ( author ) / Tan, Xiaoqin ( author ) / Li, Xutong ( author ) / Jiang, Jiaxin ( author ) / Xiong, Zhaoping ( author ) / Xu, Tingyang ( author ) / Jiang, Hualiang ( author ) / Qiao, Nan ( author ) / Zheng, Mingyue ( author )
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Published in:Journal of Medicinal Chemistry ; 64, 19 ; 14011-14027
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Publisher:
- New search for: American Chemical Society
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Publication date:2021-10-14
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 64, Issue 19
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 13935
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New Drug Modalities in Medicinal Chemistry, Pharmacology, and Translational Science: Joint Virtual Special Issue by Journal of Medicinal Chemistry, ACS Medicinal Chemistry Letters, and ACS Pharmacology & Translational ScienceMüller, Christa E. / Hansen, Finn K. / Gütschow, Michael / Lindsley, Craig W. / Liotta, Dennis et al. | 2021
- 13937
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IUPAC-Richter Prize Call for NominationsFischer, János / Ali, Amjad / DeVita, Robert J. et al. | 2021
- 13938
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Advances in the Therapeutic Application of Small-Molecule Inhibitors and Repurposed Drugs against SnakebitePuzari, Upasana / Fernandes, Pedro Alexandrino / Mukherjee, Ashis K. et al. | 2021
- 13980
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From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)Vaidergorn, Miguel M. / da Silva Emery, Flavio / Ganesan, A. et al. | 2021
- 14011
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Generative Models for De Novo Drug DesignTong, Xiaochu / Liu, Xiaohong / Tan, Xiaoqin / Li, Xutong / Jiang, Jiaxin / Xiong, Zhaoping / Xu, Tingyang / Jiang, Hualiang / Qiao, Nan / Zheng, Mingyue et al. | 2021
- 14028
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Regulation of Fibroblast Activation Protein‑α Expression: Focus on Intracellular Protein InteractionsJuillerat-Jeanneret, Lucienne / Tafelmeyer, Petra / Golshayan, Dela et al. | 2021
- 14046
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Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug DesignSubbaiah, Murugaiah A. M. / Meanwell, Nicholas A. et al. | 2021
- 14129
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Discovery of AS-1763: A Potent, Selective, Noncovalent, and Orally Available Inhibitor of Bruton’s Tyrosine KinaseKawahata, Wataru / Asami, Tokiko / Kiyoi, Takao / Irie, Takayuki / Kashimoto, Shigeki / Furuichi, Hatsuo / Sawa, Masaaki et al. | 2021
- 14142
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Discovery of Aficamten (CK-274), a Next-Generation Cardiac Myosin Inhibitor for the Treatment of Hypertrophic CardiomyopathyChuang, Chihyuan / Collibee, Scott / Ashcraft, Luke / Wang, Wenyue / Vander Wal, Mark / Wang, Xiaolin / Hwee, Darren T. / Wu, Yangsong / Wang, Jingying / Chin, Eva R. et al. | 2021
- 14153
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Discovery of AS-0141, a Potent and Selective Inhibitor of CDC7 Kinase for the Treatment of Solid CancersIrie, Takayuki / Asami, Tokiko / Sawa, Ayako / Uno, Yuko / Taniyama, Chika / Funakoshi, Yoko / Masai, Hisao / Sawa, Masaaki et al. | 2021
- 14165
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Discovery of Extremely Selective Fused Pyridine-Derived β‑Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop InteractionsUeno, Tatsuhiko / Matsuoka, Eriko / Asada, Naoya / Yamamoto, Shiho / Kanegawa, Naoki / Ito, Mana / Ito, Hisanori / Moechars, Diederik / Rombouts, Frederik J. R. / Gijsen, Harrie J. M. et al. | 2021
- 14175
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JNJ-67569762, A 2‑Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical CandidateRombouts, Frederik J. R. / Kusakabe, Ken-ichi / Alexander, Richard / Austin, Nigel / Borghys, Herman / De Cleyn, Michel / Dhuyvetter, Deborah / Gijsen, Harrie J. M. / Hrupka, Brian / Jacobs, Tom et al. | 2021
- 14192
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Structure-Guided Design of a Small-Molecule Activator of Sirtuin‑3 that Modulates Autophagy in Triple Negative Breast CancerZhang, Jin / Zou, Ling / Shi, Danfeng / Liu, Jie / Zhang, Jifa / Zhao, Rongyan / Wang, Guan / Zhang, Lan / Ouyang, Liang / Liu, Bo et al. | 2021
- 14217
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Role of Chain Length and Degree of Unsaturation of Fatty Acids in the Physicochemical and Pharmacological Behavior of Drug–Fatty Acid Conjugates in DiabetesSingh, Arihant Kumar / Italiya, Kishan S. / Narisepalli, Saibhargav / Chitkara, Deepak / Mittal, Anupama et al. | 2021
- 14230
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Discovery of a Novel BCL‑XL PROTAC Degrader with Enhanced BCL‑2 InhibitionPal, Pratik / Thummuri, Dinesh / Lv, Dongwen / Liu, Xingui / Zhang, Peiyi / Hu, Wanyi / Poddar, Saikat K. / Hua, Nan / Khan, Sajid / Yuan, Yaxia et al. | 2021
- 14247
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Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug DesignGavai, Ashvinikumar V. / Norris, Derek / Delucca, George / Tortolani, David / Tokarski, John S. / Dodd, Dharmpal / O’Malley, Daniel / Zhao, Yufen / Quesnelle, Claude / Gill, Patrice et al. | 2021
- 14266
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Enhanced Properties of a Benzimidazole Benzylpyrazole Lysine Demethylase Inhibitor: Mechanism-of-Action, Binding Site Analysis, and Activity in Cellular Models of Prostate CancerCarter, David M. / Specker, Edgar / Małecki, Piotr H. / Przygodda, Jessica / Dudaniec, Krystyna / Weiss, Manfred S. / Heinemann, Udo / Nazaré, Marc / Gohlke, Ulrich et al. | 2021
- 14283
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Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine ScaffoldRong, Jian / Mori, Wakana / Xia, Xiaotian / Schafroth, Michael A. / Zhao, Chunyu / Van, Richard S. / Yamasaki, Tomoteru / Chen, Jiahui / Xiao, Zhiwei / Haider, Ahmed et al. | 2021
- 14299
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Comprehensive Approach of 19F Nuclear Magnetic Resonance, Enzymatic, and In Silico Methods for Site-Specific Hit Selection and Validation of Fragment Molecules that Inhibit Methionine γ‑Lyase ActivityIkeda, Kazuyoshi / Kezuka, Yuichiro / Nonaka, Takamasa / Yonezawa, Tomoki / Osawa, Masanori / Katoh, Etsuko et al. | 2021
- 14311
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Flavonoid Monomers as Potent, Nontoxic, and Selective Modulators of the Breast Cancer Resistance Protein (ABCG2)Wong, Iris L.K. / Zhu, Xuezhen / Chan, Kin-Fai / Liu, Zhen / Chan, Chin-Fung / Chow, Tsun Sing / Chong, Tsz Cheung / Law, Man Chun / Cui, Jiahua / Chow, Larry M.C. et al. | 2021
- 14332
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Low-Valent Calix[4]arene Glycoconjugates Based on Hydroxamic Acid Bearing Linkers as Potent Inhibitors in a Model of Ebola Virus Cis-Infection and HCMV-gB-Recombinant Glycoprotein Interaction with MDDC Cells by Blocking DC-SIGNChakroun, Khouloud / Taouai, Marwa / Porkolab, Vanessa / Luczkowiak, Joanna / Sommer, Roman / Cheneau, Coraline / Mathiron, David / Ben Maaouia, Mohamed Amine / Pilard, Serge / Abidi, Rym et al. | 2021
- 14344
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Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis InhibitorsYokoyama, Takeshi / Kashihara, Mirai / Mizuguchi, Mineyuki et al. | 2021
- 14358
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Design and Development of a Chemical Probe for Pseudokinase Ca2+/calmodulin-Dependent Ser/Thr KinaseRuss, Nadine / Schröder, Martin / Berger, Benedict-Tilman / Mandel, Sebastian / Aydogan, Yagmur / Mauer, Sandy / Pohl, Christian / Drewry, David H. / Chaikuad, Apirat / Müller, Susanne et al. | 2021
- 14377
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Discovery of Novel UDP‑N‑Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosaRyan, M. Dominic / Parkes, Alastair L. / Corbett, David / Dickie, Anthony P. / Southey, Michelle / Andersen, Ole A. / Stein, Daniel B. / Barbeau, Olivier R. / Sanzone, Angelo / Thommes, Pia et al. | 2021
- 14426
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Discovery of the Oxadiazine FRM-024: A Potent CNS-Penetrant Gamma Secretase ModulatorBursavich, Matthew G. / Harrison, Bryce A. / Acharya, Raksha / Costa, Donald E. / Freeman, Emily A. / Hrdlicka, Lori A. / Jin, Hong / Kapadnis, Sudarshan / Moffit, Jeffrey S. / Murphy, Deirdre et al. | 2021
- 14448
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Lead Optimization and Structure–Activity Relationship Studies on Myeloid Ecotropic Viral Integration Site 1 InhibitorTurgutalp, Bengisu / Uslu, Merve / Helvacioglu, Sinem / Charehsaz, Mohammad / Gurdal, Enise Ece / Sippl, Wolfgang / Kocabas, Fatih / Yarim, Mine et al. | 2021
- 14465
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Synthesis and Anti-Influenza Virus Effects of Novel Substituted Polycyclic Pyridone Derivatives Modified from BaloxavirTang, Lin / Yan, Haiyan / Wu, Weibin / Chen, Dawei / Gao, Zhenxiong / Hou, Jinqiang / Zhang, Cunlong / Jiang, Yuyang et al. | 2021
- 14477
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Discovery of BPR1R024, an Orally Active and Selective CSF1R Inhibitor that Exhibits Antitumor and Immunomodulatory Activity in a Murine Colon Tumor ModelLee, Kun-Hung / Yen, Wan-Ching / Lin, Wen-Hsing / Wang, Pei-Chen / Lai, You-Liang / Su, Yu-Chieh / Chang, Chun-Yu / Wu, Cai-Syuan / Huang, Yu-Chen / Yang, Chen-Ming et al. | 2021
- 14498
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Discovery of 5‑{4-[(7-Ethyl-6-oxo‑5,6-dihydro‑1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}‑N‑methylpyridine-2-carboxamide (AZD5305): A PARP1–DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPsJohannes, Jeffrey W. / Balazs, Amber / Barratt, Derek / Bista, Michal / Chuba, Matthew D. / Cosulich, Sabina / Critchlow, Susan E. / Degorce, Sébastien L. / Di Fruscia, Paolo / Edmondson, Scott D. et al. | 2021
- 14513
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Cinchona Alkaloid-Inspired Urea-Containing Autophagy Inhibitor Shows Single-Agent Anticancer EfficacyJin, Pei-Ru / Ta, Yen-Nhi Ngoc / Chen, I-Ting / Yu, Yan-Ning / Hsieh, Hsin Tzu / Nguyen, Van-Anh Thi / Hsieh, Shang-Ying / Hsia, Tiffaney / Liu, Hao / Hsu, Chan-Wei et al. | 2021
- 14526
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Structural and Activity Relationships of 6‑Sulfonyl-8-Nitrobenzothiazinones as Antitubercular AgentsFan, Dongguang / Wang, Bin / Stelitano, Giovanni / Savková, Karin / Shi, Rui / Huszár, Stanislav / Han, Quanquan / Mikušová, Katarína / Chiarelli, Laurent R. / Lu, Yu et al. | 2021
- 14540
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Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor RegressionRej, Rohan Kalyan / Wang, Changwei / Lu, Jianfeng / Wang, Mi / Petrunak, Elyse / Zawacki, Kaitlin P. / McEachern, Donna / Yang, Chao-Yie / Wang, Lu / Li, Ruiting et al. | 2021
- 14557
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Discovery and Optimization of Orally Bioavailable Phthalazone and Cinnolone Carboxylic Acid Derivatives as S1P2 Antagonists against Fibrotic DiseasesMammoliti, Oscar / Jansen, Koen / El Bkassiny, Sandy / Palisse, Adeline / Triballeau, Nicolas / Bucher, Denis / Allart, Brigitte / Jaunet, Alex / Tricarico, Giovanni / De Wachter, Maxim et al. | 2021
- 14587
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Developing a Novel Indium(III) Agent Based on Liposomes to Overcome Cisplatin-Induced Resistance in Breast Cancer by Multitargeting the Tumor Microenvironment ComponentsJiang, Ming / Chu, Yong / Yang, Tongfu / Li, Wenjuan / Zhang, Zhenlei / Sun, Hongbin / Liang, Hong / Yang, Feng et al. | 2021
- 14603
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Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered CancersDeSelm, Lizbeth / Huck, Bayard / Lan, Ruoxi / Neagu, Constantin / Potnick, Justin / Xiao, Yufang / Chen, Xiaoling / Jones, Reinaldo / Richardson, Thomas E. / Heasley, Brian H. et al. | 2021
- 14620
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4‑Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug LeadsSchäker-Hübner, Linda / Warstat, Robin / Ahlert, Heinz / Mishra, Pankaj / Kraft, Fabian B. / Schliehe-Diecks, Julian / Schöler, Andrea / Borkhardt, Arndt / Breit, Bernhard / Bhatia, Sanil et al. | 2021
- 14647
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Rational Design and Development of Novel CDK9 Inhibitors for the Treatment of Acute Myeloid LeukemiaHan, Xu / Song, Ning / Saidahmatov, Abdusaid / Wang, Peipei / Wang, Yong / Hu, Xiaobei / Kan, Weijuan / Zhu, Wei / Gao, Lixin / Zeng, Mingjie et al. | 2021
- 14664
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Discovery of a Potent FLT3 Inhibitor (LT-850-166) with the Capacity of Overcoming a Variety of FLT3 MutationsWang, Zhijie / Cai, Jiongheng / Ren, Jiwei / Chen, Yun / Wu, Yingli / Cheng, Jie / Jia, Kun / Huang, Fei / Cheng, Zitian / Sheng, Tiancheng et al. | 2021
- 14702
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Indole Chloropyridinyl Ester-Derived SARS-CoV‑2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure–Activity Relationship, and X‑ray Structural StudiesGhosh, Arun K. / Raghavaiah, Jakka / Shahabi, Dana / Yadav, Monika / Anson, Brandon J. / Lendy, Emma K. / Hattori, Shin-ichiro / Higashi-Kuwata, Nobuyo / Mitsuya, Hiroaki / Mesecar, Andrew D. et al. | 2021
- 14715
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Blockade of GRTH/DDX25 Phosphorylation by Cyclic Peptides Provides an Avenue for Developing a Nonhormonal Male ContraceptiveRaju, Murugananthkumar / Kavarthapu, Raghuveer / Anbazhagan, Rajakumar / Hassan, Sergio A. / Dufau, Maria L. et al. | 2021
- 14728
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Pillar[5]arene-Based Polycationic Glyco[2]rotaxanes Designed as Pseudomonas aeruginosa Antibiofilm AgentsMohy El Dine, Tharwat / Jimmidi, Ravikumar / Diaconu, Andrei / Fransolet, Maude / Michiels, Carine / De Winter, Julien / Gillon, Emilie / Imberty, Anne / Coenye, Tom / Vincent, Stéphane P. et al. | 2021
- 14745
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Design, Synthesis, and Evaluation of Thienodiazepine Derivatives as Positron Emission Tomography Imaging Probes for Bromodomain and Extra-Terminal Domain Family ProteinsBai, Ping / Lan, Yu / Patnaik, Debasis / Wang, Hao / Liu, Yan / Chen, Zude / Yuan, Gengyang / Afshar, Sepideh / Striar, Robin / Zagaroli, Julia S. et al. | 2021
- 14757
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Fragment-Based Discovery of Small Molecules Bound to T‑Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3)Rietz, Tyson A. / Teuscher, Kevin B. / Mills, Jonathan J. / Gogliotti, Rocco D. / Lepovitz, Lance T. / Scaggs, W. Rush / Yoshida, Keisuke / Luong, Kelvin / Lee, Taekyu / Fesik, Stephen W. et al. | 2021
- 14773
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Screening Hit to Clinical Candidate: Discovery of BMS-963272, a Potent, Selective MGAT2 Inhibitor for the Treatment of Metabolic DisordersTurdi, Huji / Chao, Hannguang / Hangeland, Jon J. / Ahmad, Saleem / Meng, Wei / Brigance, Robert / Zhao, Guohua / Wang, Wei / Moore, Fang / Ye, Xiang-Yang et al. | 2021
- 14793
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Development of Asialoglycoprotein-Mediated Hepatocyte-Targeting Antitumor Prodrugs Triggered by GlutathioneWang, Mian / Li, Zhenjie / Liu, Feiyang / Yi, Qingyuan / Pu, Chunxiao / Li, Yajie / Luo, Tingrong / Liang, Jian / Wang, Jianyi et al. | 2021
- 14809
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Inhibitor Combinations Reveal Wiring of the Proteostasis Network in Prostate Cancer CellsShkedi, Arielle / Adkisson, Michael / Schroeder, Andrew / Eckalbar, Walter L / Kuo, Szu-Yu / Neckers, Leonard / Gestwicki, Jason E. et al. | 2021
- 14822
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Discovery of Potent and Selective CDK9 Degraders for Targeting Transcription Regulation in Triple-Negative Breast CancerWei, Dan / Wang, Hanlin / Zeng, Qinghe / Wang, Wenjing / Hao, Bingbing / Feng, Xule / Wang, Peipei / Song, Ning / Kan, Weijuan / Huang, Guifang et al. | 2021
- 14848
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Insulin Analogues with Altered Insulin Receptor Isoform Binding Specificities and Enhanced Aggregation StabilitiesPáníková, Terezie / Mitrová, Katarína / Halamová, Tereza / Mrzílková, Karolína / Pícha, Jan / Chrudinová, Martina / Kurochka, Andrii / Selicharová, Irena / Žáková, Lenka / Jiráček, Jiří et al. | 2021
- 14860
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Functional Mixture-Based Positional Scan Identifies a Library of Antagonist Tetrapeptide Sequences (LAtTeS) with Nanomolar Potency for the Melanocortin‑4 Receptor and Equipotent with the Endogenous AGRP(86-132) AntagonistEricson, Mark D. / Doering, Skye R. / Larson, Courtney M. / Freeman, Katie T. / LaVoi, Travis M. / Donow, Haley M. / Santos, Radleigh G. / Cho, Rachel H. / Koerperich, Zoe M. / Giulianotti, Marc A. et al. | 2021
- 14876
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Enhancing the Pharmacokinetic Profile of Interleukin 2 through Site-Specific Conjugation to a Selective Small-Molecule Transthyretin LigandLiu, Fang / Ul Amin, Toufiq / Liang, Dengpan / Park, Miki S. / Alhamadsheh, Mamoun M. et al. | 2021
- 14887
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Synthetic Neutralizing Peptides Inhibit the Host Cell Binding of Spike Protein and Block Infection of SARS-CoV‑2Wang, Tao / Fang, Xiaocui / Wen, Tao / Liu, Jian / Zhai, Zhaoyi / Wang, Zhiyou / Meng, Jie / Yang, Yanlian / Wang, Chen / Xu, Haiyan et al. | 2021
- 14895
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Discovery of New 4‑Indolyl Quinazoline Derivatives as Highly Potent and Orally Bioavailable P‑Glycoprotein InhibitorsYuan, Shuo / Wang, Bo / Dai, Qing-Qing / Zhang, Xiao-Nan / Zhang, Jing-Ya / Zuo, Jia-Hui / Liu, Hui / Chen, Zhe-Sheng / Li, Guo-Bo / Wang, Shaomeng et al. | 2021