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.