I posted a request recently for people to share with us how they use ChemSpider. Two comments were submitted today and are given below. Thanks to Chris and Sean.

Sean Ekins commented “Over the past year I have used ChemSpider as a valuable resource for generating molecular properties that are then used to analyze specific enzymes substrate requirements (PMID: 18537573) and also for following up on hits derived from computational pharmacophore database searching (PMID: 18579710). The later searching helped find additional compounds that were purchased from vendors and tested in vitro, ultimately some were found to be active. These uses are in addition to finding structures SMILES for generating QSAR models and general molecule searching. I hope to build on this in the future!”

Chris Singleton commented “As a chromatographer, the predicted properties of the molecule are an invaluable tool.  With values such as the logP and logD, it is much easier to predict and estimate retention times relative to other similar compounds without having to spend the time to do an entire chromatographic run.  Of course, I still do the actual chromatography, but these tools let me ‘home in’ on an appropriate method much quicker.  Some of these predictions are available in chemical structure drawing programs, but Chemspider allows me to do one-stop shopping for most of the properties I’m interested in.  And if I don’t have a structure handy, it’s easy to look it up so I can see what type of MS ionization mode I want to use, based on the moieties and polarity of the molecule.

Secondly, I’m more involved in DMPK from the analytical side as opposed to the pharmacokinetic (PK) side, so I’m trying to learn more about the PK.  The fact that Chemspider has such a wide range of properties and links to outside sources really lets me correlate the PK properties of a drug to its structure and lets me be a better analyst.  I  also know that Chemspider is busy adding links to the infoboxes on Wikipedia (an effort that I am involved in), so I read about the properties of a drug and am then able to click through to look at the chemical properties and how the structure relates to function.  This is more of a professional development exercise for me, but having the wealth of information in one place make it a easier to get a big picture view of a drug, rather than just looking at the pharmacology properties alone.  Definitely a structure centric view of drugs.”

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