Separating the virtual SAR wood from the trees
Event preview: chemoinformatics conference, London, 11 June 2008
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| The industry increasingly depends on computers to manipulate SARs |
A one-day conference
entitled ‘What a chemist needs to
know about chemoinformatics and
SAR’ will be held on 11 June 2008.
This popular series of conferences,
organised by the SCI Fine Chemicals
Group, is
intended to inform and educate
chemists on various topics of
relevance to their job.
One of the cornerstones of most
chemistry disciplines is an understanding
of how changes in molecular
structure relate to changes
in the way that molecules react or
interact with their surroundings
— these properties are known as
‘structure activity relationships’,
or SARs.
The chemical industry
increasingly relies on computers
to manipulate SARs and other
chemistry-related data, a process
that is collectively termed ‘chemoinformatics’.
In recent years, there
has clearly been a significant shift
in the tailoring of software usage
away from experts and towards
the standard bench chemist. The
modern chemist will routinely deal
with compound numbers in the
hundreds, thousands or tens of
thousands in this new virtual
environment.
At this scale, actual
physical measurement of properties
becomes increasingly time limiting
and often only calculated properties
or ‘descriptors’ are possible for
comparison with data from activity
measurements. Many new predictive
tools and techniques are
available — some of which are becoming
industry standard, while
others are preferred by one group
and rejected by another. Perversely,
the value of these tools can be obscured,
with the end user becoming
overburdened with SAR-rich information.
The aim of this conference
is to provide expert opinion to
illustrate how pitfalls have been
avoided and solutions found in the
following areas:
- chemoinformatics
- biofingerprinting
- bioisosterism
- data pipelining
- data visualisation
- virtual screening
- similarity/diversity analysis
- ADMET,
- auto/rapid QSAR
- related topics
Speakers from companies and
academia, including AstraZeneca,
BiofocusDPI, GSK, Lilly, Novartis,
Pfizer, and Cambridge University
will share their experiences. In
addition, representatives from
commercial companies will be
available to provide hands-on demonstrations
of the latest software
and to offer pertinent advice.
This meeting will be a unique
opportunity for practising chemists,
team leaders and chemistry
programme leaders to mix and ask
questions of a panel of experts and
software vendors.
If you are interested in exhibiting,
then please email conferences@soci.org.
SCI Fine Chemicals Group
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