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New incremental database scheme

Dear ZINC Users

We are transitioning to a new incremental subset system, with the aim of providing a more useful service. Here is the background.

Often, people screen either "leads" or "fragments" as the first docking run. They then wish to move to a larger subset, like "drug like" (#3), "all purchasable" (#6), "lugs" (#78) or "flagments" (#77). The first three of these also contain the leads, while the last of these contains all the fragments. It seems a shame to have to rescreen 3.2 M (or whatever) that have already been screened.

Update for Fri Dec 11

Our news for the day are:

1. New subset #11
2. Updated 60,70,80,90 Tanimoto representatives for #6, "all purchasable" and #13, "clean drugs"

John

News roundup, early December

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.

Lockdown

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.

-- John

Cleanup

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.

-- John

Local disk problems affecting 20% of DOCK Blaster jobs

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.

-- John

ZINC releases, Mon Nov 23

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:
- UkrOrgSynthesis

-- John

New ZINC releases Wed Nov 18

Dear ZINC Users

The following catalogs have been updated over the past three days and are now available for download or browsing:

- TimTec
- Life Chemicals
- Nagese
- Asinex
- 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.

-- John
UCSF ZINC Team

Yet more ZINC catalogs updated

We updated the following catalogs today:

Specs Building Blocks
IF Lab Building Blocks
Labotest Building Blocks

-- John

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