19 May 2014

Fragment Library Vendors (2014 Edition)

We have been updating a lot of lists recently.  One that I think has changed significantly, is the fragment library vendor list, last updated in 2010. As Dan said four years ago, FOB Chris Swain has done a great job of curating who is selling what.  Instead of duplicating efforts, I will just focus on what has changed and making some comments.  I am not going to list companies that have libraries you can access, only those that sell outright their libraries. 

What are the keys for purchasing a good library?  I think minimally, purity and aqueous solubility should be experimentally tested and guaranteed.  I note those vendors who specifically point this out, but one should not assume that those who don't also don't have this data.  Comments can be sent directly to me or made below, and I will update this list.

Some general thoughts: 
  • There is no special sauce.  Every library is good and will work for you. It's the choice of screen and how you prosecute it after that makes the difference.
  • You don't need no stinkin' IP. 

3DFrag Consortium (New 2014):  I think this ran its course.  While I think by and large it had great ideas I don't think it ever truly answered the question "Do 3D fragments work better (in some areas)?"

Analyticon (New 2014): This is another example of fragments from nature.  The utility of these types of libraries are still up for discussion

Asinex: "Inspired by Nature" is its tagline.  However, they do have focused libraries, for such targets as PPIs.  They have 3159 in this library.. 

Chembridge: The collection is now 7000+ compounds (was 5000).  The guarantee greater than 90% purity, but nothing about solubility. 

Chemdiv (New 2014): Their collection is almost 14,000 fragments.

Enamine: More than doubled in size, from 12,000 to more than 28,000. 

Iota: I think they were the first to regularly use nPMI in their compound assesment.  You can only look at their library under CDA. 

Key Organics: They have quite a few specialized fragment libraries: CNS, self-assembly, brominated, fluorinated, and chiral cyclic molecules, in addition to their main libraries.  They guarantee 95% purity, 1mM aqueous solubility, solubility up to 200 mM in DMSO, and with almost no overlap with the Maybridge collections (68 compounds).

Life Chemicals:They are now up to 47,500 fragment molecules (less than 300 MW), of course only 31,000 of these exist, the other 16,000 can be made upon request.  They have 3900 19F fragments.  In terms of those that have experimental solubility, there are 8200.  However, 75% are soluble at 1mM, and 60% at 5mM in PBS.   So, always read the fine print.  They are also the vendor for the Zen-Life library, another library based on nature. 

Maybridge: The grandfather of them all.  30,000 fragments in total.  The 2500 Diversity collection is guranteed soluble at 200 mM in DMSO and 1mM in PBS.  The NMR spectrum is available, but only in organic solvent. It is available in many formats, from powder to DMSO-d6 solution. 

Otava: 8800 fragments in general.  800 19F fragments.  And 575 chelating fragments, if you want a warhead and all the issues they bring with.

Prestwick: 2200 fragments.

Timtec: No number available, but also can be shipped in DMSO solution. 

Vitas-M: The least helpful website out there.  It's Voldemort Rule compliant and available in multiple formats: mg, mcmol, sets, DMSO solution, dry film.

Zenobia:  Several different collections of very small fragments.


Anonymous said...

I have ordered from quite a few of these. Chembridge is amazing, their website Hit2lead.com is great for follow-up ordering. Maybridge is good but a real pain to order one off compounds. Enamine is awesome and ships in all kinds of formats. Vitas-M has been the worst in my experience by far.

Dr. Teddy Z said...

I will try to do something to coalesce people's quality comments into one place...so keep them coming.

Darren W Begley said...

BioBlocks also has one:


Darren W Begley said...

It is interesting to see the market adapt to demand for pre-formatted libraries which meet consumer needs, such as aqueous solubility. Definitely a factor in selecting material.

I wonder what success rates are for people in finding primary screening actives from a single, complete pre-formatted collection, versus an in-house library put together from a variety of courses. The original FOL used selection criteria on all available commercial compounds. We then sought material from a variety of vendors (over 30 in total) to assemble the collection, prior to internal testing/QC.

Andrew Pet said...

Otava Ltd also offers fragment library: