I attended the ACS a few times before, but this one was
special. Not just because this time the meeting was held in San Diego (it was great to return to this
beautiful city and meet some friends and colleagues I haven’t seen for a
while), but even more importantly we announced the release of the beta version
of mcule.com (go to mcule.com and enter your email address to get access). We put
down the basics. Now the question was where to go from here. We certainly had a
lot of ideas about where we could go, but we needed (and still need) some
feedback from our future users on these plans. In general, feedback was
positive about the beta version and people found some of our plans attractive.
This is good.
People already tested mcule.com will probably see the
difference from other chemical database hosting websites, but those who haven’t
seen it yet were asking why are we different. So here is why:
1. First, we provide purchasable molecules AND screening
tools. There are some services for either of the two individually, but such an
integrated system of these two components makes mcule.com unique.
2. Data quality: we have spent several months developing a rigorous
registration system yielding in a high quality database. These days, when large
chemical and biological data are accessible, emphasis is placed on the quality rather
than on the quantity of databases.
3. Top IT technology behind mcule.com allows many things
that are not available anywhere else. For example, flexible collection
management for millions of compounds is not a trivial task at all but it is possible on mcule.com.
Another very important feedback coming from many
computational experts and non-experts was the following:
- You provide high quality, purchasable molecules. OK. And
you will provide a bunch of searching/screening tools. Nice. Now, how will I
know which tool is the best for a particular problem?
So it looks like providing a large haystack of molecules and
different pitch forks might be attractive for experts, but even they want to
know what the best tools for finding the needle are. Computational chemists
especially working in the pharma industry simply don’t have time to make
large-scale assessments of tools. Looks like we have to do this extra step. And
we are happy to do that! So therefore, one of our primary focuses for the next
few months is to build up automated screening workflows, optimized and validated
by using reference molecules. We have already done this for a few case studies
even with experimental validation. For example you can check out our ACS poster on
GPCR fragment library selection with 100% hit rate. Such validated, preset
workflows will be provided for our users. We will also allow automated
validation of screening workflows on any target for which reference molecules
are available to assess their predictive power. The ultimate goal is something
like this: user goes to mcule.com, enters a target name and gets potential
ligands coming out of a validated virtual screening workflow. We are working on
it …
PS: You can find all our ACS presentations here.
