PAINS questioned

Peter Kenny @pwk2013 just brought an interesting paper to my attention:

Privileged Scaffolds or Promiscuous Binders: A Comparative Study on Rhodanines and Related Heterocycles in Medicinal Chemistry

In short, hydantoins, rhodanines, thiohydantoins, and thiazolidinediones might not be as problematic (PAINs-y) as is often widely assumed. Interesting data, definitely worth a look before you throw out that baby with your bathwater.

Free tool to find PAINS patterns

Dear Ligand Discovery Fans

There is a new tool to help you find PAINS patterns, part of ZINC15:

Enter the molecule (SMILES, ZINC ID, Name or Draw it) and click "Identify". If a PAINS pattern matches, it will be shown. An empty result indicates no match. Since it is in ZINC15, it is scriptable. You can run it on millions of molecules, for free.

Ten Leading Causes for Aging

Since a long time, aging population is a worldwide problem and aging research has been paid more and more attention. In terms of modern high-tech, aging in our country appear increasingly prominent, which is harder to solve fundamentally. However, clarifying some misunderstandings on aging problems could be significant, as well as putting forward the concept of excessive aging.

new 3D models for ZINC15 being released tomorrow (Wed Dec 9, 2015)

Dear ZINC15 Fans

Thank you to everyone who has written us asking about 3D models in ZINC15. As we said in the paper and on our wiki, we would start updating the 3D models in December 2015. Tomorrow is day 1. down for emergency maintenance

Dear ZINC users is down for emergency maintenance. We will bring it back up as soon as we can. Probably later Monday evening in San Francisco. We regret any inconvenience. In the meantime, please check out, which supports many of the features of zinc12, and many more. ZINC15 will replace ZINC12 completely in the summer of 2016.


ZINC update policy during the ZINC12->ZINC15 transition

Dear ZINC Fans

Our users ask several questions:

1) When will ZINC12 and ZINC15 be updated?
2) How long will the transition from ZINC12 to ZINC15 take?
3) Which one should I use? ZINC12 or ZINC15?

We take these up in turn.

updated databases

Raj Patel writes on twitter: @chem4biology hi all, can anybody tell me how to download the updated molecules from nov 2014 to nov 2015 ?????


Thanks for your question and your interest in ZINC. We have been putting all our effort into a new version of ZINC, ZINC15, which has recently appeared at JCIM. After that, all our effort went into the NIH grant that supports ZINC.

In the past week, I've been digging through all the deferred tasks, and one of these was updating ZINC12 catalogs. First, individual vendors, then the "lead like", "fragment like" and so on subsets.

ZINC15 selected for ACS Editor's Choice

ACS Editor’s Choice articles are selected from among the over 60 publications of the ACS. With ACS Editors’ Choice, ACS offers free public access to new research of importance to the global scientific community. These peer-reviewed, open access articles consist of research that exemplifies the Society’s commitment to improving people’s lives through the transforming power of chemistry. The selection of these articles is based on recommendations by the scientific editors of ACS journals from around the world.

DOCK Blaster is overloaded

Dear DOCK Blaster (and DOCKovalent) fans

We are delighted that so many people are using DOCK Blaster. Unfortunately, our server is overloaded and a lot of jobs are getting backed up. I will do some maintenance over the weekend to put this right. In the meantime, please be patient!

Thank you


Syndicate content