May 18, 2012

Preview: Screening compound sourcing preferences

Just a couple of days ago I wrote about the upcoming MolPort screening compound sourcing portal and what to expect from it in general. This time I will reveal some details on uploading the compound list and compound sourcing preferences or filters.

Uploading compounds


Initially, we will be accepting the compound list as an SD file (*.sdf) or text file with MolPort IDs or smiles SMILES. If in the quote or documentation you need to have your compound reference number (such as your internal database ID), add a column named “ID”. Otherwise we will use a compound sequence number in the file.

Before uploading the file, you will need to specify your sourcing preferences.

Sourcing preferences


Here is a screenshot of the form where a new request is started:





QuantityHow much of each compound you need? It happens that you may want to buy 10mg, but no supplier has more than 7mg available. What should happen? Do you still want the 7mg or you don’t care for getting only part of what you need? We will give you the option to tell us exactly what to do when full quantity is not available.
If you would prefer to order in micromoles, this option will be available, but later. First, we want to get the compound selection workflow right.
Lead timeHaving experienced myself the frustration of happily ordering a compound only to find out that it is actually no longer available or can be delivered in two months, we have given you the option to choose the maximum time within which compounds should be delivered.
PriceYou don’t want to buy expensive compounds? What is your limit: 200, 100, 50 dollars per compound? Just set the maximum acceptable price and we will filter them out accordingly.
StereochemistryInitially there will be three options to match the stereochemistry:
  1. exactly the isomer you requested;
  2. the exact isomer or a racemic mixture or
  3. any available isomer.
I must add that options 2 and 3 will look for the most practical purchase option among matching compounds. For example, if you chose option 2 and the exact isomer costs USD 150 but the racemic mixture USD 25, you will get the racemic mixture.
SaltsSalt information will be ignored. In the delivery documentation we will tell the salt form of each compound (if any) and the effective molecular weight (compound + salt).
FormatYou can order any format you need as long as it is standard supplier vials. Option to order plated compounds will come later.


What else?


So how does that fit your screening compound sourcing needs?

May 16, 2012

On our chemical supplier catalog updates. Again...

A year ago I wrote that for your chemical sourcing to be as reliable and practical as possible, it is essential to have an up-to-date compound database. Monthly or even quarterly catalog updates sound reliable enough to most computational chemists. But that is just because historically computational chemists were lucky to have an annual update that was not “polluted” with made-to-order compounds.
 
Ever needed 10 mg of compounds but were told that only 7 are available, or maybe just 4!? If you know the available amount of the compound for each supplier, you can pick the one that has enough in the warehouse. What if it is 10 dollars more expensive!? It is the only available purchase option!
 
Two factors contribute to reliable ordering:
  • Information is updated frequently;
  • Warehouse inventory is known. 
After a year’s work, among other things, we have negotiated daily warehouse inventory synchronization with four suppliers (ChemDiv, Enamine, Life Chemicals, Specs: 3.0 million unique compounds), and a bit less frequent updates with another 6 suppliers: (AnalytiCon, Key Organics, InterBioScreen, Mir Biotech, Princeton BioMolecular Research, Vitas-M Laboratory: an additional 1.1 million compounds).
 
MolPort available compound database summary
Quick Order products can be orders online at www.molport.com without getting a quote from MolPort first.

 
What does it mean to you, the buyer? Buying one of any of the 3.0 million compounds that we update daily is nearly guaranteed it will be in delivered. An additional 1.1 million compounds can be bought nearly as reliably as their warehouse inventory is known too. So if you come to MolPort for screening compound sourcing, we will give you a quick, reliable and simple quote out of 4.1 million compounds. Just place an order and wait for the delivery. A quote covering 18 screening compouns suppliers and 4.9 million compounds is almost as easy, but it takes 1 to 2 business days to prepare it (we confirm compound availability). Of course, we will still do a comprehensive search of our database of 9.7 million compounds offline, if you will request. 
 
And you can get this information not only at the ordering time, but at any stage of your virtual screening project by using our compound availability webservices. Now it works with InChI keys as well.
 
Here is the list of MolPort online chemical shop suppliers and when their catalog was updated.

May 8, 2012

MolPort screening compound online sourcing tool? Coming soon...


The new online shop is now up and running, but work doesn’t end there. Our next big improvement coming your way will be especially interesting for computational chemists. We are making a screening compound online sourcing tool. You can already order screening compounds via MolPort the old way, but wouldn’t it be nice to be able to have a shopping cart big enough for purchases like long lists of screening compounds where you can easilly overesee what’s in it!?

Let me give you a first look into what’s coming. Before you continue, however, let me tell that we are also looking for volunteers that would like to test it and help us make the user interface intuitive and easy to use. You can register here to participate by marking the I want to use the screening compound sourcing tool box in the registration page.




Step 1: Let MolPort know what you are looking for
To use this service, you need to be a registered MolPort user. When you log in to your first page you will be able to see all requests you have made. To start a new request you  will have to upload an SDF file or Text, CSV or Excel tables with SMILES strings or database IDs (MolPort, ZINC, PubChem, etc.) and specify order details (required quantity, lead time, stereochemistry, format, etc.).
If your order is large, it may take few minutes for our sourcing engine to do its magic and to fill your shopping cart. There will be no need to wait around. While we process the file you can review other requests or simply close your session and return later to see the calculated results (we will send you an email notification when it is done).

Step 2: Check out your order summary and play with delivery options
This is the really interesting part. Once the sourcing engine will finish it’s job, you will see right there on your screen how many compounds are availabe and how many are not. The screening automaton, as we call it, will also calculat the final price for you. And not just one final price. In addition to the one that’s optimized MolPort style – the MolPort recommended, you can also see how the prices and delivery times look sorted by lowest price or smallest number of suppliers. As time goes on there will be more and more options for customizing your final offer, but more on that you will be able to read in another post.

Step 3: Confirm order and pay
As usual, once you have decided on which calculated option to choose, a simple check out process will set things into motion to deliver your compounds to you.

And that is really all about. No more need to email suppliers or MolPort. In one short session you will be able to go from your original compound list to a finished order.

Liked what you saw? Of course, nothing is written in stone yet so if you are interested in being among the first to test drive the new tool and help us make it exactly what you want it to be, come register here by marking the I want to use the screening compound sourcing tool box and participate.



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