Design a Molecule: Competition Now Open

Design a Molecule Competition Header

UPDATE: This competition ended September 30th, 2011 and is now closed to new entries. We will be running another one soon so why not sign up for our newsletter to get a head start?

Competition Details

The contest will run in association with the Fall ACS, the MGMS meeting for Andy Vinter and the Cresset User Meeting. The contest opens August 25th 2011 and runs until September 30th 2011.

Cresset is running our third competition to find the world’s most creative chemists. The challenge is simple – find the most bioisosteric molecule to a reference compound that we provide. To help you on your way we will provide a free demo license for FieldAlign and FieldView that is valid for the duration of the competition, a reference molecule and a starting molecule to be adapted. Interested? Simply enter here to receive everything you need.

The catch – we want you to design structurally diverse molecules that are still reasonably chemically tractable and drug-like.

Our next challenge will be another anti-malarial target, a farnesyl transferase inhibitor which is a 1000 fold selective for plasmodium falciparum and the available X-ray structure of this compound bound to the Human form from PDB: 3E32.  We would like you to design a new core for the published ligand using FieldAlign. To help you, we will give you access to FieldAlign together with all the files that you need and we’ve produced an introductory video and a detailed explanation of the steps that you need to take. Interested in winning the iPad2?

Once you have designed your entry, just enter into the form here or send it to support@cresset-group.com.

*The Small Print: We will use the Field alignment score for your molecule to the reference molecule as the primary judgement in designing the winner. However, molecules with high 2D similarity or high calculated logP with receive a penalty and are unlikely to win. Also entries with reasonable chemistry and good synthetic feasibility will be favoured.  Feedback showing the score for your molecule and describing which properties of the molecule are being penalised will be provided on request. The winner will be the molecule that, in the opinion of the judges, represents the best design chosen from the top scoring results.