Welwyn Garden City, UK (8th Nov 2011) - Cresset is delighted to announce the results 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. 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 and the winners are to be congratulated.
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. Details about upcoming competitions can be found by signing up for the monthly Cresset newsletter.
For further information on the complete range of software and services available from Cresset, please visit www.cresset-group.com, follow Cresset on Twitter (@cressetgroup) or join the company’s LinkedIn group.
About Cresset Group Ltd
Cresset develops software for calculating and comparing the molecular Field characteristics of chemical compounds. Field technology uses the surface properties of molecules to evaluate their activities and properties, rather than relying on 2D structure similarity, which enables Cresset’s users to find more interesting, novel and relevant results than other methods. Cresset’s Fields provide a smarter, structure independent way of hit-finding, lead switching and lead optimization in drug discovery and other chemistry-based research projects. Cresset’s Field technologies have been successfully applied to a very wide range of target classes, with and without structural information, on over 100 projects for major pharmaceutical and biotechnology companies. www.cresset-group.com