Please how can i download or generate ec50 or activity from ZINC database?

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Alisa Gorislav

Are you sure you need ZINC, not CHEMBL or PubChem?

But if yes, there are at least a couple of scripts to download ZINC data (not all because of limitations): https://github.com/shadmehr-gh/zinc_downloader + https://github.com/Metaphorme/zincDownloader + https://github.com/quantaosun/Zinc-Million

Or you can access to all compounds IDs from ZINC using this - https://github.com/iit-Demokritos/drug_id_mapping - and then make a query to download needed data by scpecific IDs.

Also maybe you would find thus useful - https://github.com/Sulstice/Uptime-Cheminformatics

Hayiru Mohammed

Can i perform MD simulation with 5,000ps simulation time. I once a publication which they used only 2,200ps simulation time. The software they used was Biovia Discovery Studio suite.

Can i also increase the simulation time to 5,000ps and cite the article ?