Free Energy Perturbation (FEP): Another technique in the drug discovery toolbox
Introduction When I first started using CHARMM over 20 years ago as a PhD student, I regularly came across references ...
Many project teams use virtual screening to generate leads at the start of a project. For large companies with many projects it makes sense to have in-house virtual screening software. But for small to medium size companies, software as a service (SaaS) reduces up-front expenses with no reduction in functionality.
With the growth of cloud computing, SaaS has become a mainstream way of accessing software, especially for applications that have significant hardware requirements. The main advantages of the SaaS model are:
Cresset offers virtual screening in a SaaS model through Blaze Cloud, which makes it possible to screen 5 million compounds through a web browser at very moderate cost.
Pricing is on a per-project usage model that ensures that you get the best results for your project without arbitrary limits on the number of searches that you perform, or restrictions on who carries them out. As additional projects come online and require starting points you can simply add them into your Blaze account and conduct the new screens.
Chemistry databases have their own specific challenges. There can be a lot of troublesome cheminformatics associated with every database update – for example, checking protonation states, dealing with broken compounds, and removing duplicates between two different suppliers. In addition, if one supplier releases an update catalog, how can you know which compounds have been added and removed?
The SaaS model relieves you of these issues because the Blaze database is managed for you and is kept up to date with supplier updates.
In addition, there are no software updates for you to deal with because we keep the software permanently updated. Any troubleshooting, maintenance and updates are automatically taken care of because the software is hosted at our end.
Blaze makes job management easy. It offers a full virtual screening system that easily interfaces to job queuing engines. In Blaze Cloud this is made easier still because everything from hitlist sorting to parallel execution is taken care of. Once you connect to the Blaze Cloud webpage you can set up the experiment in a few clicks. The job is managed remotely, we distribute the calculations on our cluster, then return your results to you on a web browser within a few hours. Everything is fully automated, leaving you to concentrate on the science.
Every virtual screening experiment is run securely through https connections. But beyond issues of security, a data-driven cloud service such as virtual screening has additional considerations. You may be asking, ‘Who owns my results? Where are they stored? Are they safe? Can I access them going forward?’
When you use Blaze Cloud, all your results are fully available to you, to be accessed at any time. Your results are stored securely for two years, during which you may choose to download some or all of your results at any time.
Figure 1. Blaze results downloaded from the web interface to Flare™ V3.
Running Blaze is easy. The wizard-like interface guides you through a virtual screening experiment in a few clicks. However, every Blaze Cloud client can benefit from our expertize gained through hundreds of virtual screening campaigns. Constructive and thoughtful training is offered to help you increase the effectiveness of your screens.
If your in-house resources are stretched, or if you don’t have in-house computational chemistry, Cresset Discovery Services offers a fully customizable virtual screening service that you could use to set up your screens for you, interpret results, or arrange for plated compounds to be delivered to your premises.
If you want to customize your database searches, or use your own in-house databases, have a look at the options to purchase Blaze for use on-premise.
When you’re ready to try Blaze for yourself, you can run a trial screen on the Blaze demo server. The fully functional server is set up with a small collection of compounds so you can see for yourself how easy it is to access virtual screening for your next project.
Contact us for to find out more about how Blaze can advance your virtual screening project.