Novartis chemist wins Design a Molecule Competition

Cresset challenged entrants to design a biologically similar molecule to a reference compound

Peter Ertl of Novartis has won Cresset’s Fall 2011 Design a Molecule Competition.

The competition, the third in a series run by the UK developer of software for calculating and comparing the molecular field characteristics of chemical compounds, focused on an anti-malarial target and challenged chemists to design the most biologically similar molecule 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.

Ertl used a triazole replacement to capture the fields provided by both imidazole moieties in the reference to produce a chemically tractable, drug-like molecule.

Albert Kooistra (VU University of Amsterdam) took second prize for engineering an imidazol-sulphonamide bioisostere, which maintained H-bonding interactions to Arginine in the complex.

Welwyn Garden City based Cresset said these well-designed molecules stood in out in a field of strong contenders and congratulated the winners.

The company now plans to run a similar competition early next year.

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