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.

You may also like

Research & Development

Cresset aims for global growth with new India headquarters

The company's novel headquarters in Bangalore allows it to service the demands of its APAC customer base
Finance

Cresset announces global collaboration with Enamine

Cresset announces a collaboration with Enamine to develop innovative new solutions for the early drug discovery process
Research & Development

Peakdale signs collaborative agreement with computational chemistry company Cresset

Cresset delivers software and contract research services which help chemists discover, design and optimise the best small molecules for their project
Research & Development

Cresset and Optibrium announce technology collaboration

Combines methods for the design of new drug discovery compounds
Research & Development

Cresset and Redx Pharma to collaborate in drug discovery

Redx gains access to Cresset computational chemistry technologies
Manufacturing

Breaking down data silos on the plant floor: why MES integration with smart machines matters

The team at DELMIAWorks takes a closer look at how manufacturers can break down data silos on the plant floor by utilising smart machines effectively.
You need to be a subscriber to read this article.
Click here to find out more.
Digital

Designing tomorrow’s medicines with generative AI and quantum computing

As the scale of biological complexity increases, so too must the tools we use to compute it. Pushing beyond the capabilities of classical technology into the realms of generative AI and quantum science, researchers are turning to more advanced techniques to keep up
Subscribe now