Identifying a patentable chemical starting point
A pharmaceutical company was working on a particular target, but the only activity they had found was from a competitor compound. They engaged CDS to find an alternative chemical starting point for their project.
The first step was to generate a binding hypothesis for the competitor compound. This was used as input to a virtual screen in order to identify other compounds with a strong likelihood of having similar activity.
This short and efficient project resulted in a chemical starting point for the customer’s project. The final chosen compound was highly active, was different to the competitor compound and was patentable.
Virtual screening to find different chemotypes
As part of a longer ongoing contractual agreement, a customer purchased flexible service days from CDS and used them on this project over a 12 month period.
The customer was working on a novel ion channel target and they knew of two competitor compounds. CDS aligned the compounds and generated a number of alternative alignment hypotheses. We then carried out a virtual screen on the most diverse of the permutations, leading to 30 different chemotypes, which the customer was able to pursue. This resulted in a promising, patentable chemical starting point for their project.