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 Torch, the intuitive molecule design suite for medicinal chemists. This version comes with many new features and significant interface enhancements. It also includes the new Activity Miner module for SAR interpretation and understanding.
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. See the Activity Miner page for more information or see it in action in these short videos.
The main Torch interface has received significant improvements, such as:
The new Fullscreen mode gives the option to display the 3D window across the whole of one monitor. We use it to discuss molecule designs or protein-ligand interactions in meetings but you could equally use it for creating stunning pictures for papers or for browsing the results of an alignment experiment. You can now ‘rock’ or ‘spin’ the 3D display at the same time for sensational full screen presentations. This short video shows it in action:
In this new version of Torch any activity data that is associated with your molecules is automatically detected and used to calculate activity based properties such as the ligand efficiency and the lipophilic ligand efficiency. You have always had the ability to filter the molecules in the table but with these new properties it is easier than ever to focus your thoughts on the compounds with the best possible match of physical and activity criteria.
Other improvements to the results table include a ‘notes’ field associated with every molecule so that you can record your thinking when you are designing a new compound. Simply type the notes into the molecule editor and they will be automatically transferred to the main table when you save the molecule.
The ways to load molecules into Torch continue to expand and improve. In previous versions we introduced reading molecules from smiles and the ability to download and process pdb files. In this version you have support for reading both molecules and data from csv files, making the loading and updating of molecule associated data easier than ever. Simply open the csv file, choose to load molecules or data and specify which column contains the molecule smiles or the matching field. See it in action in this short video:
You can try all these features with a free evaluation of Torch, or contact us to find out more.