Using services to evaluate software

Evaluating new computational chemistry software requires a significant investment of time. No matter how helpful the sales team is, nor how many demonstrations you have seen, what really counts are the results you get when you try the software out on your own project data. And this is what takes the time.

An innovative alternative to running in-house evaluations is to commission a short services project from Cresset Discovery Services (CDS). We are experienced in carrying out projects using customer data so that you can free up your time to evaluate the results.

Try before you buy

Recently, a small pharmaceutical company took up this option with CDS. They had their own computational chemistry group and their own field based software that they used for virtual screening, docking and other tasks. Cresset software was of interest to them, but they weren’t going to buy it without trying it and they couldn’t spare the people to carry out a full evaluation. So they commissioned a trial project with CDS.

The computational group prepared a protein-ligand binding interaction and asked CDS to run a virtual screen on it. Rather than just go ahead and run the screen, the first step for us was to check the preparatory work. Based on this, we were able to suggest that they optimize the conformation slightly based on evidence from crystallography. This helped to refine the search, which maximized the success of the screen.

After reviewing the results they bought Blaze for virtual screening, plus remote access to our server, enabling them to use Blaze Cloud for remote virtual screens.

Outsource an on-site evaluation

Another company that didn’t have time to evaluate software themselves also wanted us to do a services evaluation project. However, in this case they didn’t want their discovery data to leave their site. As a result, CDS arranged for one of our consultants to carry out the work at the customer site.

Again, the customer was very happy with the results and actually went on to buy the full range of Cresset software to use in-house.

Services projects include software licenses

During all CDS projects we give customers a license to the molecular modeling environment Torch and other Cresset software as relevant. This enables them to see and manipulate the project data and molecules in an ideal environment. It makes it easy to communicate and explain the results and also gives them the chance to try out other options.

If you would like to run an evaluation project for any software you are considering purchasing, contact us for a confidential discussion.

Dr Martin Slater

Director, Cresset Discovery Services