Dear docking.org users: Here is a round up of recent news:
1. New subset 11 (lead-like) 3.4 M compounds that we believe you can purchase.
2. We are finishing up updating ZINC. Actually, it is a never-ending process. Still, we are in the process of re-generating many of the most commonly used subsets. (See #1 above)
3. There is a new version of Chimera available. We have checked, and DOCK Blaster is compatible with the new Chimera on Linux (Fedora), Mac 10.5 (probably .4 and .6 too) and Windows XP.
Sorry, some people are misusing this site. I have locked it down. If you want to post, contact me. I hope this lockdown will stop this SPAM. Sorry you had to see it.
Dear docking.org users:
I have finally gotten around to locking down docking.org, and deleting spammers who signed themselves up. From now on, I will have to approve you to join this blog. If I have deleted you by mistake, I am sorry. Please reapply and I will approve you promptly.
Dear DOCK Blaster users
Since Dec 7 we have been having problems with one of our disks. As a result, DOCK Blaster jobs ending in 2 and 6 will not work. If you submit a DOCK Blaster job and it ends in 2 or 6, please just resubmit it.
We expect to have this problem finished by tomorrow, Wed Dec 9.
Thank you for your patience and your interest.
Dear ZINC Users
The following subsets were released recently.
- subset #1 - "lead like" - 3.4 M purchasable compounds
- subset #22 - "clean fragments" - 435K purchasable compounds
The following catalog has been updated:
Dear ZINC Users
The following catalogs have been updated over the past three days and are now available for download or browsing:
- Life Chemicals
- Life Chemicals Building Blocks
- Specs Building Blocks
- Life Chemicals Make-on-demand
We have also updated several of the most popular property subsets:
- #2 - fragment like
- #12 - clean fragments
- #13 - clean drugs
More subsets are being updated and will appear in the next few days.
Thank you for interest in ZINC.
UCSF ZINC Team
We updated the following catalogs today:
Specs Building Blocks
IF Lab Building Blocks
Labotest Building Blocks
We recently turned on new compiler flags that caused DOCK to run faster, but also caused an error on a very small number of molecules, perhaps 1 in 10,000. As a consequence, these molecules got hugely negative VDW scores.
This rare bug has been fixed. If you got a hugely negative score (like -1000000 kcal/mol), from circa Sept 1 - Nov 11, now you know why.
The work around is to run the calculation again.
A number of you are waiting for me to follow up on various issues. Please be assured that I have not forgotten you. I regret taking so long to reply. I will try to catch up over the coming weekend (yeah, right).