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 ...
Cresset are delighted to announce the release of a new version of Forge, the powerful computational suite to understand SAR and design. This version comes with a major new module ‘Activity Miner‘ that enables the understanding and navigation of structure activity relationships through the use of 2D and 3D activity cliffs. However, we have also introduced significant enhancements to the main application in this version with the introduction of:
Activity Miner is designed to give you rapid access to the important points in the structure activity relationships of your projects. It uses the concept of ‘activity cliffs’ or ‘disparity’ to identify where a small change in the molecule has caused a large change in the measured activity. Uniquely, Activity Miner works using multiple metrics for deciding if a change is significant or not. Activity Miner is an additional module to both Forge and Torch and is included with every new or existing Forge license. See the Activity Miner page for more information or see it in action in these short videos.
The user interface has had a number of significant developments, such as:
In this version we have also introduced the ability to encode and constrain a specific protein-ligand interaction in your ligand based design. Simply right click on a protein atom that is involved in an important interaction with the protein and it will be converted to an appropriate electrostatic field point on the reference molecule. You have always been able to constrain the similarity algorithm to make sure certain field points are matched, but combining these constraints with the new functionality makes it possible to ensure that a specific interaction is present in every aligned ligand. Naturally you will want to use this feature with our virtual screening system Blaze. Forge V10.2 improves the integration between the two applications such that you can upload a ligand-protein complex directly to your own Blaze server from the right click menu.
We are confident that you will enjoy all the new features in this release. You can see a full list of improvements in the release notes or take a free evaluation of Forge with the Activity Miner module.