Dear ZINC Users

Today we are releasing updated versions of some popular ZINC subsets. These are:

3. "drug-like" 12.1M molecules
13. "clean-drug-like", 3.7M molecules
23. "drugs-now", 5.7M molecules

The clean ZINC subsets have stricter filtering rules applied. For more info see http://filtering.docking.org/. For the record, we ourselves often use the less highly filtered subsets. The best choice will depend on the project. Use your judgement.

We are also releasing the "all purchasable" subset and the "everything" subset.

6. "all purchasable", 16.7M molecules
10. "everything", 17.6M molecules

Since these subsets were last updated, some not since the spring:

a. Millions of molecules have been removed from ZINC, mostly due to no longer being available for sale.

b. Millions of molecules have been added to ZINC, due to new vendors, and new catalogs from existing vendors.

c. Hundreds of thousands of molecules have been repaired or corrected in some way, often in protonation state.

d. Hundreds of molecules have been deleted due to errors we could not easily fix. These have been previously announced on this blog.

We actually recommend the "lead like" subsets for docking, and not the "drug like" subsets. However, for some applications we can see how using the "drug like" collection makes sense. Use your judgement.

A couple of additional notes:

i. We are trying really hard to remove molecules from ZINC that you cannot buy. We know how frustrating it can be to not be able to source a compound. We have recently removed many molecules that we ourselves have not been able to buy at a reasonable price.

ii. We aim to include in the main subsets (except #10) only molecules that can be purchased within 8 weeks for an average price of $100 for 10mg, or cheaper.

iii. ZINC contains molecules that cost more, but try to keep super expensive compounds out of the main subsets (except #10 and building block subsets)

We always appreciate feedback. If you have a good ZINC usage story we are always happy to hear from you. (you may write directly on this blog).

We update ZINC continuously, and thus more subsets will be released soon. Thank you for your interest in ZINC.

John Irwin