Dear ZINC Fans

We are pleased to announce the availability of the ZINC Natural Product Like database, #103, Znplike, which is one of our ZINC special databases, http://zinc.docking.org/browse/subsets/special

Here is how we make Znplike:

1. Take all natural products (Znp, subset #98, 200K molecules) and fragment them according to two methods (to be published!), retaining fragments of 10 or more heavy atoms.

2. Find all ZINC molecules that are 80% Tanimoto similar using ChemAxon default fingerprints to either the original natural product or its 10+ atom fragments

We have released a few updated subsets in the past week or so, as follows:

drug-like, all-purchasable, fragment-like, everything
(oldest by-property subset now dates from Dec 1, 2011)

Synergy Scientific Building Blocks
(oldest building block subset now dates from early 2011)

Aperion Synthesis
Bachem
Bepharm
ChemBridge
Timtec Make-on-demand
(oldest screening catalog still a few years old, but we are improving)

ASDI was bought by Frontier Scientific, which now offers 2 catalogs: screening compounds and building blocks (will appear tomorrow).

- John

1. The following property subsets have been updated:
leads-now, clean-leads, all-clean, drugs-now, shards, shards-now.
[4 subsets older than one month, in progress]

2. The following vendor catalogs have been updated:
chbr, molport, vitasm, pharmek, sialbb, sial, mayb, timtec.
[34 catalogs older than one year, in progress]

3. The following annotated catalogs have been updated:
chembl12_10, efienkegg, efiaaderiv, efidipep, efiphossug, chembl12
[8 catalogs older than six months, in progress]

Dear ZINC Users

We are pleased to announced that Sigma Aldrich catalogs have been refreshed in ZINC. We offer two separate catalogs,

1) Aldrich CPR - building blocks for synthesis (and also screening!), http://zinc.docking.org/catalogs/sialbb

2) Sigma, Fluka, Sigma-Aldrich and other brands of compounds, http://zinc.docking.org/catalogs/sial

Structure search may not work from time to time over the next hour or two. Thanks for your patience.

Dear ZINC Users

Thank you for your support of ZINC!

In the past 2 weeks we have had 5000 visits from 3000 unique visitors. Every weekday we receive about 450 visits from about 350 unique visitors. So far this month, you have downloaded over 2 TB of files from zinc.docking.org - our biggest month ever!

A big thank you to all our users. We are grateful for your support.

John Irwin
ZINC database

The ChEMBL12 annotations appeared in ZINC this morning.

http://zinc.docking.org/browse/targets/

The number of annotations increased as follows:

* Binding <= 10uM : 3490 (was 3333)
* Binding <= 1uM : 3032 (was 2969)
* Functional <= 10uM : 3032 (was 1998)
* ADME/T <= 10uM : 134 (was 128)

There were some mysterious absences in the previous version. Thus Muscarinic M1 Human (ACM1_HUMAN) was empty, and now has 820 purchasable. We don't know what that was due to, but it was obviously an error, and it is now fixed.

We released new shopping cart features yesterday. This includes

* rating molecules in your shopping cart (A+ to C-)
* new by-vendor purchasability reports
* a report that ranks molecules in the cart by your ranking

A video explaining these features is here:
http://www.youtube.com/watch?v=Pkfr-GdY5Ko

1. All of the special subsets http://zinc.docking.org/browse/subsets/special have been regenerated in the past week, fixing several minor problems. There is a video about this topic: http://www.youtube.com/watch?v=hteFp7g525U

2. Five by-property subsets have been regenerated in the past week:
clean-fragments, clean leads, frags-now, clean-shards and all-now
Half a dozen more subsets will be updated in the coming week.