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OpenBioML / chemnlp

ChemNLP project
MIT License
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New Task: Add High-throughput Screening dataset from TDC #58

Closed phalem closed 1 year ago

phalem commented 1 year ago

I will add data from : https://tdcommons.ai/single_pred_tasks/hts/

phalem commented 1 year ago

I finish all data except SARSCoV2_3CLPro_Diamond, I find a lot of reference to the data can any one help me to find the best reference. https://tdcommons.ai/single_pred_tasks/hts/#sars-cov-2-3cl-protease-diamond

kjappelbaum commented 1 year ago

Can you copy/paste the references you found? Thanks! 👍

phalem commented 1 year ago

Can you copy/paste the references you found? Thanks!

https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html reference: SBDD: https://www.biorxiv.org/content/10.1101/2020.02.26.964882v1 https://doi.org/10.1016/j.jmb.2006.11.073 Here also give excel sheet contain multiple pdb id number: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem/Downloads.html

http://doi.org/10.1021/jacs.9b02822

I want to know how to add bibtex of this: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html