Albert Kooistra, PhD-student in the Division of Medicinal Chemistry (VU University Amsterdam), has won the 2nd prize in the international Molecule Design competition organized by the software company Cresset.

Computational chemists from all over the world were challenged to use Cresset’s software tool FieldAlign to design a bioisostere for a farnesyl transferase inhibitor (an anti-malaria and anti-cancer target) based on a crystal structure of the inhibitor and the target. Only the core of the inhibitor (see Figure) had to be replaced by a non-similar and more rigid core, while maintaining similar electrostatic properties as determined by FieldAlign (depicted as fields in the Figure). All submitted solutions were evaluated by Cresset for their electrostatic similarity, dissimilarity compared to the original inhibitor, synthetic feasibility and hydrophobicity. The submission of Albert obtained the 2nd place in the competition.

Albert is currently working on the development of computer-aided molecular design methods to discover new biologically active molecules that target pharmaceutically relevant proteins under the supervision of Dr. Chris de Graaf, Dr. Iwan de Esch, and Prof. Dr. Rob Leurs.

• http://www.cresset-group.com/2011/10/design-a-molecule-competition-fall-2011-winner-announced/