Zobrazeno 1 - 10
of 116
pro vyhledávání: '"VirtualFlow"'
State-of-the-art deep learning systems such as TensorFlow and PyTorch tightly couple the model with the underlying hardware. This coupling requires the user to modify application logic in order to run the same job across a different set of resources,
Externí odkaz:
http://arxiv.org/abs/2009.09523
Akademický článek
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Akademický článek
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Autor:
Christoph Gorgulla, AkshatKumar Nigam, Matt Koop, Süleyman Selim Çınaroğlu, Christopher Secker, Mohammad Haddadnia, Abhishek Kumar, Yehor Malets, Alexander Hasson, Minkai Li, Ming Tang, Roni Levin-Konigsberg, Dmitry Radchenko, Aditya Kumar, Minko Gehev, Pierre-Yves Aquilanti, Henry Gabb, Amr Alhossary, Gerhard Wagner, Alán Aspuru-Guzik, Yurii S. Moroz, Konstantin Fackeldey, Haribabu Arthanari
Early-stage drug discovery has been limited by initial hit identification and lead optimization and their associated costs (1). Ultra-large virtual screens (ULVSs), which involve the virtual evaluation of massive numbers of molecules to engage a macr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ca5a8fe819decf96a9472c96b44e22f
https://doi.org/10.1101/2023.04.25.537981
https://doi.org/10.1101/2023.04.25.537981
Autor:
Philipp Trepte, Christopher Secker, Julien Olivet, Jeremy Blavier, Simona Kostova, Sibusiso B Maseko, Igor Minia, Eduardo Silva Ramos, Patricia Cassonnet, Sabrina Golusik, Martina Zenkner, Stephanie Beetz, Mara J Liebich, Nadine Scharek, Anja Schütz, Marcel Sperling, Michael Lisurek, Yang Wang, Kerstin Spirohn, Tong Hao, Michael A Calderwood, David E Hill, Markus Landthaler, Soon Gang Choi, Jean-Claude Twizere, Marc Vidal, Erich E Wanker
Publikováno v:
Molecular Systems Biology, Vol 20, Iss 4, Pp 428-457 (2024)
Abstract Protein–protein interactions (PPIs) offer great opportunities to expand the druggable proteome and therapeutically tackle various diseases, but remain challenging targets for drug discovery. Here, we provide a comprehensive pipeline that c
Externí odkaz:
https://doaj.org/article/bd1c8039d8764608818fd46023e76135
Autor:
Gerhard Wagner, Christoph Gorgulla, Patrick D. Fischer, Konstantin Fackeldey, Haribabu Arthanari, Süleyman Selim Çınaroğlu
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 5807, p 5807 (2021)
International Journal of Molecular Sciences
Volume 22
Issue 11
International Journal of Molecular Sciences
Volume 22
Issue 11
The docking program PLANTS, which is based on ant colony optimization (ACO) algorithm, has many advanced features for molecular docking. Among them are multiple scoring functions, the possibility to model explicit displaceable water molecules, and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c57eb520363c8e05f31934127b4b885
https://www.mdpi.com/1422-0067/22/11/5807
https://www.mdpi.com/1422-0067/22/11/5807
AI-guided pipeline for protein–protein interaction drug discovery identifies a SARS-CoV-2 inhibitor.
Autor:
Trepte, Philipp1,2 (AUTHOR) philipp.trepte@imba.oeaw.ac.at, Secker, Christopher1,3 (AUTHOR) secker@zib.de, Olivet, Julien4,5,6,7,8 (AUTHOR), Blavier, Jeremy4 (AUTHOR), Kostova, Simona1 (AUTHOR), Maseko, Sibusiso B4 (AUTHOR), Minia, Igor9 (AUTHOR), Silva Ramos, Eduardo1 (AUTHOR), Cassonnet, Patricia10 (AUTHOR), Golusik, Sabrina1 (AUTHOR), Zenkner, Martina1 (AUTHOR), Beetz, Stephanie1 (AUTHOR), Liebich, Mara J1 (AUTHOR), Scharek, Nadine1 (AUTHOR), Schütz, Anja11 (AUTHOR), Sperling, Marcel12 (AUTHOR), Lisurek, Michael13 (AUTHOR), Wang, Yang5,6,7 (AUTHOR), Spirohn, Kerstin5,6,7 (AUTHOR), Hao, Tong5,6,7 (AUTHOR)
Publikováno v:
Molecular Systems Biology. Apr2024, Vol. 20 Issue 4, p428-457. 30p.
Autor:
Yang, Xue1,2,3, Wu, Yonglin1,2,3, Xu, Shaojie1,2,3, Li, Hanning1,2,3, Peng, Chengcheng4, Cui, Xiaoqing1,2,3, Dhoomun, Deenraj Kush1, Wang, Ge1,2,3, Xu, Tao1,2,3,5, Dong, Menglu1,2,3, Li, Xingrui1,2,3 lixingrui@tjh.tjmu.edu.cn, Du, Yaying1,2,3 yayingdu@hust.edu.cn
Publikováno v:
BMC Endocrine Disorders. 5/19/2023, Vol. 23 Issue 1, p1-13. 13p.
Autor:
Tang, Shidi1,2 (AUTHOR) 1020173019@njupt.edu.cn, Chen, Ruiqi3 (AUTHOR) rickychen@verimake.com, Lin, Mengru3 (AUTHOR) mengru.lin@verimake.com, Lin, Qingde4 (AUTHOR) 220206029@seu.edu.cn, Zhu, Yanxiang3 (AUTHOR) zhuyanxiang@verimake.com, Ding, Ji1,2 (AUTHOR) 1021173601@njupt.edu.cn, Hu, Haifeng5 (AUTHOR) huhf@njupt.edu.cn, Ling, Ming4 (AUTHOR) trio@seu.edu.cn, Wu, Jiansheng1,2 (AUTHOR) jansen@njupt.edu.cn
Publikováno v:
Molecules. May2022, Vol. 27 Issue 9, p3041-3041. 18p.
Autor:
Carbó-Dorca, Ramon1,2 (AUTHOR) ramoncarbodorca@gmail.com
Publikováno v:
Journal of Mathematical Chemistry. Nov2024, Vol. 62 Issue 10, p2682-2708. 27p.