Sneak peek at Flare V3: New science and improved results
As we move closer to the release of Flare™ V3, let’s have a quick look at some interesting new functionality ...
We are delighted to announce the release of a new version of Torch, our molecular design and SAR analysis tool for medicinal chemists. This version, V10.3 includes significant new science and functionality that has been requested by our users.
Activity Miner was released last year and has been an instant hit with Torch and Forge users. The simple interface to complex SAR data has helped chemists quickly find and understand activity cliffs, rapidly gather the critical SAR when moving between projects and has informed molecule design decisions.
In this release we have extended the use of Activity Miner to include the detection and interpretation of selectivity cliffs. Using multiple activities you can find the changes that significantly impact selectivity, helping to drive your design decisions towards the activity profile that you require. We have navigated the challenge of displaying all this complex data to give multiple views to give you the information that you need. The simple activity view which shows the immediate SAR around a specific compound was easily extended to show multiple activities, without impacting the ability to be interpreted, while the more complex disparity matrix gains a filter to enable focussing on near neighbors.
Medicinal chemistry is all about balance. A compound must have activity at your primary target, but that is not the only important factor as many other properties need to have optimal or near optimal values to progress a compound into the clinic. In this version of Torch you have radial plots of data in the molecules table to give a rapid visual assessment of each compound against a corporate or project profile of properties. The radial plot shows ideal values at the center while non-ideal are displayed at the edge. A compound with perfect properties would be displayed as a single dot in the center. In this way the area of the plot represents how well we conform to the properties and can be easily scanned to understand where the problem lies. Sorting on the radial plot brings the molecules with the best overall properties to the top, focussing your thoughts towards the properties of the next molecule that you design.
An important part of modern medicinal chemistry is to understand how improving one property is likely to affect other properties. To aid this, the ability to plot data from the molecules in your project using simple but selectable scatter plots has been introduced. Selecting points in one plot causes the selection to be highlighted across all plots giving you rapid feedback on the property distributions of your selections.
The new integration to Blaze enables you to submit or retrieve the results from ligand-based virtual screening experiments directly from within Torch. Simply right click on a molecule to kick off an experiment then select the compound collections to be searched directly from within Torch. The Blaze server could be your own or a cloud based solution. All you need is the address of the server, username and password. Try this functionality for yourself with Cresset’s public Blaze demo server or contact your Blaze administrator for a login to your local installation.
Torch V10.3 brings enhanced protein display options to enable you to understand exactly how your molecules are likely to bind to the active site. Display proteins with ribbons, surfaces, active site residues only, with or without interactions to the ligand. Combined with the ability to make publication ready pictures we think you’ll agree that these enhancements look great.
We hope that you will enjoy this version of Torch. If there is something you would like to see in a future release we’ve missed then let us know.
If you are not currently a Torch customer then now is a great time to try a free demo.