Cresset announces design-a-molecule competition winners
14 November 2011
Cresset has announced the winners 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
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.