AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

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Items 201–300 of 1,093

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   Francisco Javier Álvarez‐Martínez, Enrique Barrajón‐Catalán, José Antonio Encinar, Juan Carlos Rodrı́guez, Vicente Micol · 2018 · Current Medicinal Chemistry
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   Chao Shen, Junjie Ding, Zhe Wang, Dongsheng Cao, Xiaoqin Ding, Tingjun Hou · 2019 · Wiley Interdisciplinary Reviews Computational Molecular Science
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   Dima Kozakov, David R. Hall, Gwo‐Yu Chuang, Regina Cencic, Ryan Brenke, Laurie E. Grove, Dmitri Beglov, Jerry Pelletier, Adrian Whitty, Sándor Vajda · 2011 · Proceedings of the National Academy of Sciences
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   Xuan Tao, Yukun Huang, Chong Wang, Chen Fang, Lingling Yang, Ling Li, Zhenming Che, Xianggui Chen · 2019 · International Journal of Food Science & Technology
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   Jiaqin Liu, Jian Liu, Xiaoliang Tong, Weijun Peng, Shanshan Wei, Taoli Sun, Yikun Wang, Bikui Zhang, Wenqun Li · 2021 · Drug Design Development and Therapy
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    Jie An, Joshua John Woodward, Tomikazu Sasaki, Mark Minie, Keith B. Elkon · 2015 · The Journal of Immunology
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    Hussain Mustatab Wahedi, Sajjad Ahmad, Sumra Wajid Abbasi · 2020 · Journal of Biomolecular Structure and Dynamics
12. Protein adsorption onto nanomaterials for the development of biosensors and analytical devices: A review
    Samir A. Bhakta, Elizabeth Jane Evans, Tomás E. Benavidez, Carlos D. García · 2014 · Analytica Chimica Acta
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    Qi‐Dong Xia, Yang Xun, Junlin Lu, Yuchao Lu, Yuanyuan Yang, Peng Zhou, Jia Hu, Cong Li, Shaogang Wang · 2020 · Cell Proliferation
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    Manash Chandra Das, Padmani Sandhu, Priya Gupta, Prasenjit Rudrapaul, Utpal Chandra De, Prosun Tribedi, Yusuf Akhter, Surajit Bhattacharjee · 2016 · Scientific Reports
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    Alejandro Castro‐Álvarez, Anna Maria Costa, Jaume Vilarrasa · 2017 · Molecules
16. Potential of Curcumin in Skin Disorders
    Laura Vollono, Mattia Falconi, Roberta Gaziano, Federico Iacovelli, Emi Dika, Chiara Terracciano, Luca Bianchi, Elena Campione · 2019 · Nutrients
17. The AutoDock suite at 30
    David S. Goodsell, Michel F. Sanner, Arthur J. Olson, Stefano Forli · 2020 · Protein Science
18. The B-RafV600E inhibitor dabrafenib selectively inhibits RIP3 and alleviates acetaminophen-induced liver injury
    JX Li, J-M Feng, Yinghui Wang, X-H Li, X-X Chen, Yi Su, Y-Y Shen, Yu Chen, Bing Xiong, C-H Yang et al. · 2014 · Cell Death and Disease
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    Yogesh Kumar, Harvijay Singh, Chirag Patel · 2020 · Journal of Infection and Public Health
20. Evaluation of the binding performance of flavonoids to estrogen receptor alpha by Autodock, Autodock Vina and Surflex-Dock
    Qiao Xue, Liu Xian, Paul J Russell, Jin Li, Wenxiao Pan, Jianjie Fu, Aiqian Zhang · 2022 · Ecotoxicology and Environmental Safety
21. Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations
    Attilio Vittorio Vargiu, Hiroshi Nikaido · 2012 · Proceedings of the National Academy of Sciences
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    Haibin Liu, Lirong Wang, Mingliang Lv, Rongrong Pei, Peibo Li, Zhong Pei, Yonggang Wang, Weiwei Su, Xiang‐Qun Xie · 2014 · Journal of Chemical Information and Modeling
23. Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach
    Shweta Choudhary, Yashpal Singh Malik, Shailly Tomar · 2020 · Frontiers in Immunology
24. In vivo structural characterization of the SARS-CoV-2 RNA genome identifies host proteins vulnerable to repurposed drugs
    Lei Sun, Pan Li, Xiaohui Ju, Jian Yu Rao, Wenze Huang, Lili Ren, Shaojun Zhang, Tuanlin Xiong, Kui Xu, Xiaolin Zhou et al. · 2021 · Cell
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    Jacob D. Durrant, James Andrew McCammon · 2011 · Journal of Molecular Graphics and Modelling
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    Ryan G. Coleman, Michael Carchia, Teague Sterling, John J. Irwin, Brian K. Shoichet · 2013 · PLoS ONE
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    Haibin Shi, Chong‐Jing Zhang, Grace Y. J. Chen, Shao Qin Yao · 2012 · Journal of the American Chemical Society
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    Antonio Lavecchia, Carmen Cerchia · 2015 · Drug Discovery Today
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    Sergey Shityakov, Carola Y. Foerster · 2014 · Advances and Applications in Bioinformatics and Chemistry
30. Evidential Deep Learning for Guided Molecular Property Prediction and Discovery
    Ava P. Soleimany, Alexander Amini, Samuel Goldman, Daniela L. Rus, Sangeeta N. Bhatia, Connor W. Coley · 2021 · ACS Central Science
31. Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
    Max W. Chang, Christian Ayeni, Sebastian Breuer, Bruce Edward Torbett · 2010 · PLoS ONE
32. Machine learning classification can reduce false positives in structure-based virtual screening
    Yusuf O. Adeshina, Eric J. Deeds, John Karanicolas · 2020 · Proceedings of the National Academy of Sciences
33. Discovery of 9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one (Torin2) as a Potent, Selective, and Orally Available Mammalian Target of Rapamycin (mTOR) Inhibitor for Treatment of Cancer
    Qingsong Liu, Jinhua Wang, Seong A. Kang, Carson C. Thoreen, Wooyoung Hur, Tausif Ahmed, David M. Sabatini, Nathanael S. Gray · 2011 · Journal of Medicinal Chemistry
34. Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53
    Christopher D. Wassman, Roberta Baronio, Özlem Demir, Brad D. Wallentine, Chiung-Kuang Chen, Linda Hall, Faezeh Salehi, Dawei Lin, Benjamin P. Chung, G. Wesley Hatfield et al. · 2013 · Nature Communications
35. Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
    Mohammad Mehdi Ghahremanpour, Julian Tirado‐Rives, Maya G. Deshmukh, Joseph A. Ippolito, Chunhui Zhang, Israel Cabeza de Vaca, Maria-Elena Liosi, Karen S. Anderson, William L. Jorgensen · 2020 · ACS Medicinal Chemistry Letters
36. Screening of Potential Inhibitors Targeting the Main Protease Structure of SARS-CoV-2 via Molecular Docking, and Approach with Molecular Dynamics, RMSD, RMSF, H-Bond, SASA and MMGBSA
    Aluísio Marques da Fonseca, Bernardino Joaquim Caluaco, Junilson Martinho Canjanja Madureira, Sadrack Queque Cabongo, Eduardo Menezes Gaieta, Faustino Djata, Regilany Paulo Colares, Moises Maia Neto, Carla Freire Celedônio Fernandes, Gabrielle Silva Marinho et al. · 2023 · Molecular Biotechnology
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    He Huang, Di Zhang, Yi Wang, Mathew Perez‐Neut, Zhen Hai Han, Yujun George Zheng, Quan Hao, Yingming Zhao · 2018 · Nature Communications
38. Characterization and heterologous reconstitution of Taxus biosynthetic enzymes leading to baccatin III
    Bin Jiang, Lei Gao, Haijun Wang, Ya‐Ping Sun, Xiaolin Zhang, Ke Han, Shengchao Liu, Pengchen Ma, Qinggang Liao, Yue Wang et al. · 2024 · Science
39. Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field
    Maciej Wójcikowski, Piotr Zielenkiewicz, Pawel S. Siedlecki · 2015 · Journal of Cheminformatics
40. AGL-Score: Algebraic Graph Learning Score for Protein–Ligand Binding Scoring, Ranking, Docking, and Screening
    Duc Duy Nguyen, Guo‐Wei Wei · 2019 · Journal of Chemical Information and Modeling
41. Enantiomeric MOF Crystals Using Helical Channels as Palettes with Bright White Circularly Polarized Luminescence
    Chong Zhang, Zhi‐Ping Yan, Xi‐Yan Dong, Zhen Han, Si Li, Ting Fu, Yanyan Zhu, You‐Xuan Zheng, Yun‐Yin Niu, Shuang‐Quan Zang · 2020 · Advanced Materials
42. Natural products may interfere with SARS-CoV-2 attachment to the host cell
    Abdo A. Elfiky · 2020 · Journal of Biomolecular Structure and Dynamics
43. Best Practices for Alchemical Free Energy Calculations [Article v1.0].
    Antonia S. J. S. Mey, Bryce K. Allen, Hannah E. Bruce Macdonald, John D. Chodera, David F. Hahn, Kuhn, Maximilian, Julien Michel, David L. Mobley, Levi N. Naden, Samarjeet Prasad et al. · 2020 · eScholarship (California Digital Library)
44. Molecular docking studies for the identification of novel melatoninergic inhibitors for acetylserotonin-O-methyltransferase using different docking routines
    Syed Sikander Azam, Sumra Wajid Abbasi · 2013 · Theoretical Biology and Medical Modelling
45. Multi‐state modeling of G‐protein coupled receptors at experimental accuracy
    Heo, Lim, Feig, Michael · 2022 · Proteins: Structure, Function, and Bioinformatics
46. Targeting DDX3 with a small molecule inhibitor for lung cancer therapy
    Guus Martinus Bol, Farhad Vesuna, Min Xie, Jing Zeng, Khaled Aziz, Nishant S. Gandhi, Anne Levine, Ashley Irving, Dorian Korz, Saritha Tantravedi et al. · 2015 · EMBO Molecular Medicine
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    Joana Projecto-Garcia, Chandrasekhar Natarajan, Hideaki Moriyama, Roy E. Weber, Angela Fago, Zachary A. Cheviron, Robert Dudley, Jimmy A. McGuire, Christopher C. Witt, Jay F. Storz · 2013 · Proceedings of the National Academy of Sciences
48. Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics
    Tatiana Maximova, Ryan Moffatt, Buyong Ma, Ruth Nussinov, Amarda Shehu · 2016 · PLoS Computational Biology
49. Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity
    Shuangli Li, Jingbo Zhou, Tong Xu, Liang Huang, Fan Wang, Haoyi Xiong, Weili Huang, Dejing Dou, Hui Xiong · 2021 · ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD)
50. 1001 Ways to run AutoDock Vina for virtual screening
    Mohammad Mahdi Jaghoori, Boris Bleijlevens, Sílvia D. Olabarriaga · 2016 · Journal of Computer-Aided Molecular Design
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    Shiv Bharadwaj, Amit Dubey, Umesh Yadava, Sarad Kumar Mishra, Sang Gu Kang, Vivek Dhar Dwivedi · 2020 · Briefings in Bioinformatics
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    Pu, Limeng, Naderi, Misagh, Liu, Tairan, Wu, Hsiao-Chun, Mukhopadhyay, Supratik, Brylinski, Michal · 2019 · BMC Pharmacology and Toxicology
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    Armaiz-Pena, Guillermo N., Allen, Julie K., Cruz, Anthony, Stone, Rebecca L., Nick, Alpa M., Lin, Yvonne G., Han, Liz Y., Mangala, Lingegowda S., Villares, Gabriel J., Vivas-Mejia, Pablo et al. · 2013 · Nature Communications
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    Vasundara Srinivasan, Antonio J. Pierik, Roland Lill · 2014 · Science
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    Guozhen Jiang, Mingdong Yao, Ying Wang, Liang Zhou, Tian-Qing Song, Hong Liu, Wenhai Xiao, Ying‐Jin Yuan · 2017 · Metabolic Engineering
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    Ying Wang, Yuan Yuan, Wenting Wang, Ying He, Hong Zhong, Zhou Xiaoxia, Yong Chen, Xinjun Cai, Liqin Liu · 2022 · Computers in Biology and Medicine
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    Ritu Jakhar, Mehak Dangi, Alka Khichi, Anil Kumar Chhillar · 2019 · Current Bioinformatics
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    Guilin Chen, Armel Jackson Seukep, Mingquan Guo · 2020 · Marine Drugs
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    Talia B. Kimber, Yonghui Chen, Andrea Volkamer · 2021 · International Journal of Molecular Sciences
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    Zhong Li, Matthew B. Brecher, Yong‐Qiang Deng, Jing Zhang, Srilatha Sakamuru, Binbin Liu, Ruili Huang, Cheri A. Koetzner, Christina A. Allen, Susan Anne Jones et al. · 2017 · Cell Research
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    Jonathan D. Tyzack, Johannes Kirchmair · 2018 · Chemical Biology & Drug Design
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    Yingcong Lu, Ru Song Zhao, Ce Wang, Xiaoge Zhang, Cuina Wang · 2022 · Food Hydrocolloids
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    Deep S. Bhattacharya, Denis A. Svechkarev, Joshua J. Souchek, Tanner K. Hill, Margaret Taylor, Amarnath Natarajan, Aaron M. Mohs · 2017 · Journal of Materials Chemistry B
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    Roger L. Chang, Li Xie, Lei Xie, Philip E. Bourne, Bernhard Ørn Palsson · 2010 · PLoS Computational Biology
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    Atala Bihari Jena, Namrata Kanungo, Vinayak Nayak, G.B.N. Chainy, Jagneshwar Dandapat · 2021 · Scientific Reports
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    Alexey V. Onufriev, Emil Alexov · 2013 · Quarterly Reviews of Biophysics
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    Bauer, Matthias R., Ibrahim, Tamer M., Vogel, Simon M., Boeckler, Frank M. · 2013 · Journal of Chemical Information and Modeling
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    Hari K. Pillai, Mingliang Fang, Dmitri Beglov, Dima Kozakov, Sándor Vajda, Heather M. Stapleton, Thomas F. Webster, Jennifer J. Schlezinger · 2014 · Environmental Health Perspectives
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    Tae‐Joon Kim, Soon‐Tae Lee, Jangsup Moon, Jun‐Sang Sunwoo, Jung‐Ick Byun, Jung‐Ah Lim, Yong‐Won Shin, Jin‐Sun Jun, Han Sang Lee, Woo‐Jin Lee et al. · 2016 · Annals of Neurology
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    Gideon Ampoma Gyebi, Olalekan Bukunmi Ogunro, Adegbenro Peter Adegunloye, Oludare Michael Ogunyemi, Saheed Olanrewaju Afolabi · 2020 · Journal of Biomolecular Structure and Dynamics
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    Hughes, Travis S., Giri, Pankaj Kumar, de Vera, Ian Mitchelle S., Marciano, David P., Kuruvilla, Dana S., Shin, Youseung, Blayo, Anne-Laure, Kamenecka, Theodore M., Burris, Thomas P., Griffin, Patrick R. et al. · 2014 · Nature Communications
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    Viet Hoang Man, Sơn Tùng Ngô, Nguyen Sy Lam, Mai Suan Li · 2011 · The Journal of Physical Chemistry B
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    Takatsuka, Yumiko, Chen, Cheng, Nikaido, Hiroshi · 2010 · Proceedings of the National Academy of Sciences
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    P. Bhatt, T. Joshi, Kalpana Bhatt, Wenping Zhang, Yao-Hua Huang, Shao-Hua Chen · 2020 · Journal of Hazardous Materials
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    Xiaodong Wu, Li‐Yan Xu, En‐Min Li, Geng Dong · 2022 · Chemical Biology & Drug Design
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    Arundhati Maitra, Tulika Munshi, Jess Healy, Liam T Martin, Waldemar Vollmer, N.H. Keep, Sanjib Bhakta · 2019 · FEMS Microbiology Reviews
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    Chao Yang, Eric Anthony Chen, Yingkai Zhang · 2022 · Molecules
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    Fernando T. Andón, Alexandr A. Kapralov, Naveena V. K. Yanamala, Weihong Feng, Arjang Baygan, Benedict J. Chambers, Kjell R. Hultenby, Fei Ye, Muhammet S. Toprak, Birgit D. Brandner et al. · 2013 · Small
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    Botao Liu, Yaping He, Liping Han, Vikramjeet Singh, Xiaonan Xu, Tao Guo, Fanyue Meng, Xu Xu, Peter York, Zhaoxin Liu et al. · 2017 · Crystal Growth & Design
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    Gaieb, Zied, Liu, Shuai, Gathiaka, Symon, Chiu, Michael, Yang, Huanwang, Shao, Chenghua, Feher, Victoria A., Walters, W. Patrick, Kuhn, Bernd, Rudolph, Markus G. et al. · 2018 · Journal of Computer-Aided Molecular Design
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    Fu‐Yuan Zhu, Mo‐Xian Chen, Nenghui Ye, Lu Shi, Kailong Ma, Jing‐Fang Yang, Yunying Cao, Youjun Zhang, Takuya Yoshida, Alisdair Robert Fernie et al. · 2017 · The Plant Journal
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    Daiane Cattani, Patrícia A. Cesconetto, Mauren K. Tavares, Eduardo Benedetti Parisotto, Paulo Alexandre de Oliveira, Carla Elise Heinz Rieg, Marina Concli Leite, Rui Daniel Prediger, Nestor Cubas Wendt, Guilherme Razzera et al. · 2017 · Toxicology
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    Kawaljeet Kaur, Sagar Mallikethi Lepakshi Reddy, Pramod Barathe, Uttara Oak, Varsha Shriram, Sanjay S. Kharat, Muthusamy Govarthanan, Vinay Kumar · 2021 · Chemosphere
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    Lan Li, Yili Wang, Rui Guo, Sheng Li, Jingyu Ni, Shan Gao, Xiumei Gao, Jingyuan Mao, Yan Zhu, Pingli Wu et al. · 2019 · Journal of Controlled Release
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    Abdus Samad, Foysal Ahammad, Zulkar Nain, Rahat Alam, Raihan Rahman Imon, Mahadi Hasan, Md. Shahedur Rahman · 2020 · Journal of Biomolecular Structure and Dynamics
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    Camila Silva de Magalhães, Diogo Marinho Almeida, Hélio J. C. Barbosa, Laurent E. Dardenne · 2014 · Information Sciences
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    Graham Heap, IBD Pharmacogenetics Study Group, Michael N. Weedon, Claire Bewshea, Abhey Singh, Mian Chen, Jack Satchwell, Julian P. Vivian, Kenji So, Patrick C A Dubois et al. · 2014 · Nature Genetics
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     Wang Wang, Shaun M. K. McKinnie, Maikel Farhan, Manish Paul, Tyler R. McDonald, Brent A. McLean, Catherine Llorens‐Cortés, Saugata Hazra, Allan G. Murray, John C. Vederas et al. · 2016 · Hypertension