updated databases

Raj Patel writes on twitter: @chem4biology hi all, can anybody tell me how to download the updated molecules from nov 2014 to nov 2015 ?????


Thanks for your question and your interest in ZINC. We have been putting all our effort into a new version of ZINC, ZINC15, which has recently appeared at JCIM. After that, all our effort went into the NIH grant that supports ZINC.

In the past week, I've been digging through all the deferred tasks, and one of these was updating ZINC12 catalogs. First, individual vendors, then the "lead like", "fragment like" and so on subsets.

First, if you just need 2D (SMILES), we recommend you use ZINC15. It is current as of August 2015, and will be updated again in December 2015, and monthly going forward.

If you need 3D (mol2, SDF, pdbqt), ZINC15 is still in progress. It should completely replace ZINC12 by summer 2016. Obviously as soon as possible since it is a lot more effort to keep two services running.

Over the weekend, I updated: molport, specs, chembridge, and I'm working on enamine and akos. Right there that's about 90% of the molecules in ZINC, though only 2% of the catalogs. I'm hoping to do another dozen or two vendors before the end of Dec.

I hope this answers your question.

Just wanted to say: a major motivation for the new ZINC15 design was to make it easier for us to keep ZINC up to date. Your question comes 3 years into this process. The new system is online, but we are not fully up and running with the updates yet.