Our scientists use a variety of techniques to study SAR. These range from simple ligand alignment to more involved methods such as 3D QSAR, qualitative model development or activity cliff detection.
SAR Analysis Service includes:
Through consulting services we are able to make the power and subtlety of our 3D molecular field-based alignment tools available to a much wider range of users. Cresset consultants always visually inspect the alignments and will often form our initial ideas about the SAR at this stage. However, the more complex methods usually help us to firm up and confirm our theories (and sometimes disprove them too).
Where the dataset supports it, meaning there is a significant number of compounds which are believed to bind in the same site, and with a reasonable range of binding strength or activity, we will routinely develop 3D QSAR models to both explain the currently observed SAR and to aid in the design of new molecules where this is called for. By accessing 3D QSAR through Cresset’s Consulting Services team, you gain not only the scientific methods, but also the services of an expert who uses the tool on a daily or weekly basis to solve real-world customer problems.
One of the advantages of Cresset’s consulting services is that we offer early access to methods that we have developed but not yet released as software. The creation of qualitative models is a good example.
Qualitative models add value in situations where the 3D QSAR cannot as they do not depend upon the development of an equation to predict activity. We computationally process the customer’s dataset looking for molecules that describe critical features or excluded volumes record, these into a model, which is then used visually to explain the observed SAR or computationally to score new designs or in virtual screening.
Cresset’s flexible scientific consulting and contract research solutions are available as: