We are looking for investigators who are experts or who want to become experts in certain biological targets or disease areas. We are asking for just 15 minutes of your time, each month, to help us curate a database associating biological targets to disease.
There are two YouTube videos that explain what this is about, and how we are asking that you help us. The videos are:
a) general: http://www.youtube.com/watch?v=fm9wsxdsF74
b) for curators: http://www.youtube.com/watch?v=uZNnsgM2yqM
ZINC searching was not working Wednesday morning. Service was restored around 9:55 am. We regret any inconvenience caused.
Dear Docking Fans
A new version of DUD, called DUD-E for DUD-Enhanced, is now available. http://pubs.acs.org/doi/abs/10.1021/jm300687e The paper is "author choice" at J Med Chem, thus free for everyone to access.
The paper appeared on July 5th. Last week, we updated the website to include .mol2 and .sdf format files of all actives and decoys. So, if you downloaded DUD-E last week, you might want to get a fresh copy that includes these new files.
Please give DUD-E a try! http://dude.docking.org
Some of you have expressed an interest in "benign functionality" compounds, because you've seen this on the molecule detail page. On the subsets page, we call these the "clean" subsets. http://zinc.docking.org/browse/subsets/ I have modified the text on this page to indicate that clean subsets contain only molecules with benign functionality.
The paper is here http://pubs.acs.org/doi/abs/10.1021/ci3001277
7 years in the making. We hope you find it useful.
Please let us know what you think.
A few functions are not working this morning after docking.org went down. Many things work (ZINC, static pages of DOCK Blaster, DUD, etc) but a few things (DOCK Blaster jobs, DUDE jobs) are having some problems.
We will attend to them when San Francisco wakes up in a few hours...
Thank you for your patience...
The manuscript has appeared on their website: http://pubs.acs.org/doi/pdf/10.1021/ci3001277
Dear ZINC Users
I keep telling you there is a lot of turnover in the chemical marketplace, that ZINC changes rapidly.
Well, last night we removed nearly 5M formerly purchasable compounds from ZINC. As usual, we are also adding about 10,000 molecules per day. We plan to keep doing that pretty well continuously going forward.
We have added nearly a dozen catalogs in the last week, and we are in the process of adding a second dozen before the end of May.
Around here you run fast just to stay where you are.
Good luck to everyone!
Dear DOCK Blaster Users
Unfortunately, we had a mishap with DOCK Blaster this morning that caused all jobs to be marked as "docking complete", regardless of what state they were in.
If you were using DOCK Blaster, first, we regret this error, and are taking steps to make sure it does not happen again. Second, the workaround is to re-submit the job.
Again, sorry, and thank you for your patience.