Cresset is delighted to announce the results of its
Fall 2011
Design a Molecule Competition. This competition, the third in a series run
by Cresset, focussed on an anti-malarial target and challenged chemists to
design the most biologically similar molecule
(best bioisostere) to a reference compound that was provided. Entries
were ranked relative to the original bioactive/bound conformer using Cresset's
FieldAlign software
and then judged on synthetic tractability, drug-likeness and novelty.
The competition was won by Peter Ertl (
Novartis),
who cleverly used a triazole replacement to capture the fields provided by both
imidazole moieties in the reference to produce a chemically tractable,
drug-like molecule. In this very close
race, a second place prize was awarded to Albert Kooistra (
VU University of Amsterdam) for engineering an
excellent imidazol-sulphonamide bioisostere, which maintained H-bonding
interactions to Arginine in the complex. These well-designed molecules stood in
out in a field of strong contenders and the winners are to be congratulated.
Despite the significant challenge this competition
posed, it proved to be Cresset's most popular to date and the company plans to
run a similar competition in early 2012.
Details about upcoming competitions can be found by
signing up
for the monthly Cresset newsletter.
For further information on
the complete range of software and services available from Cresset, please
visit
www.cresset-group.com,
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