John Irwin's blog

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 ?????

Raj

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.

ZINC15 selected for ACS Editor's Choice

ACS Editor’s Choice articles are selected from among the over 60 publications of the ACS. With ACS Editors’ Choice, ACS offers free public access to new research of importance to the global scientific community. These peer-reviewed, open access articles consist of research that exemplifies the Society’s commitment to improving people’s lives through the transforming power of chemistry. The selection of these articles is based on recommendations by the scientific editors of ACS journals from around the world.

DOCK Blaster is overloaded

Dear DOCK Blaster (and DOCKovalent) fans

We are delighted that so many people are using DOCK Blaster. Unfortunately, our server is overloaded and a lot of jobs are getting backed up. I will do some maintenance over the weekend to put this right. In the meantime, please be patient!

Thank you

John

Aggregators are here to stay, unfortunately.

Derek Lowe has blogged about our recent paper

http://blogs.sciencemag.org/pipeline/archives/2015/09/30/aggregators-are...

and there are some nice comments from the community.

-- John

things seem to be working

We cleaned up the disk, and jobs (by the hundreds) have been going through as usual. If I have forgotten you, please write me and remind me and I will try to respond.

Disk full, all docking jobs are crashing. Working to clear the disks

Dear website docking fans:

Our disks filled up while I was doing something else. We are working to clear enough space to get things running again.

More news in 24 hrs.

Thanks for your patience.

John

To everyone who has been writing me about their jobs stuck at "Calibration docking queued"

I am sorry for being so slow. The jobs have been stuck in the queue since May 8th. I just released them a minute ago. The queue had gotten stuck. In fact the job actually ran, it just didn't update in the interface. Embarrassing.

I am sorry for being in attentive. And for not responding to your emails more promptly.

Your job _should_ be now where you left it. If it is not, please

a. run it again
b. wait 24 hours
c. if not done, email me and I promise to be a better correspondent.

John

5/20 outage

It seems I only write here when things go wrong. Anyway, we had a small outage this evening (Weds May 20). ZINC is back up as of 8pm in San Francisco. We think we were down for a couple of hours.

Thanks to Magdalena and Matt for their help!

--John

Syndicate content