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.

The design a molecule competition winners

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.

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.

Source: Cresset


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