CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding-Reference-Cited by-同舟云学术

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Published:2022-02-15 Issue:4 Volume:6 Page:287-295
ISSN:2397-3358
Container-title:Nature Reviews Chemistry
language:en
Short-container-title:Nat Rev Chem

Author:

Ackloo Suzanne^ORCID,Al-awar Rima,Amaro Rommie E.^ORCID,Arrowsmith Cheryl H.,Azevedo Hatylas,Batey Robert A.^ORCID,Bengio Yoshua^ORCID,Betz Ulrich A. K.^ORCID,Bologa Cristian G.^ORCID,Chodera John D.^ORCID,Cornell Wendy D.^ORCID,Dunham Ian^ORCID,Ecker Gerhard F.^ORCID,Edfeldt Kristina^ORCID,Edwards Aled M.^ORCID,Gilson Michael K.^ORCID,Gordijo Claudia R.^ORCID,Hessler Gerhard,Hillisch Alexander^ORCID,Hogner Anders^ORCID,Irwin John J.^ORCID,Jansen Johanna M.^ORCID,Kuhn Daniel^ORCID,Leach Andrew R.^ORCID,Lee Alpha A.,Lessel Uta^ORCID,Morgan Maxwell R.^ORCID,Moult John,Muegge Ingo^ORCID,Oprea Tudor I.^ORCID,Perry Benjamin G.^ORCID,Riley Patrick^ORCID,Rousseaux Sophie A. L.,Saikatendu Kumar Singh,Santhakumar Vijayaratnam^ORCID,Schapira Matthieu^ORCID,Scholten Cora,Todd Matthew H.,Vedadi Masoud,Volkamer Andrea^ORCID,Willson Timothy M.

Publisher

Springer Science and Business Media LLC

Subject

General Chemical Engineering,General Chemistry

Link

https://www.nature.com/articles/s41570-022-00363-z.pdf

Reference32 articles.

1. Gorgulla, C. et al. An open-source drug discovery platform enables ultra-large virtual screens. Nature 580, 663–668 (2020).

2. Lyu, J. et al. Ultra-large library docking for discovering new chemotypes. Nature 566, 224–229 (2019).

3. Walters, W. P. & Wang, R. New trends in virtual screening. J. Chem. Inf. Model. 60, 4109–4111 (2020).

4. Grebner, C. et al. Virtual screening in the cloud: how big is big enough? J. Chem. Inf. Model. 60, 4274–4282 (2020).

5. Moult, J., Pedersen, J. T., Judson, R. & Fidelis, K. A large-scale experiment to assess protein structure prediction methods. Proteins 23, ii–iv (1995).

Cited by 36 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Caught between a ROCK and a hard place: current challenges in structure-based drug design;Drug Discovery Today;2024-09

2. Perspectives on current approaches to virtual screening in drug discovery;Expert Opinion on Drug Discovery;2024-08-12

3. Results of the Protein Engineering Tournament: An Open Science Benchmark for Protein Modeling and Design;2024-08-12

4. Machine learning in preclinical drug discovery;Nature Chemical Biology;2024-07-19

5. The impact of Library Size and Scale of Testing on Virtual Screening;2024-07-11