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 ...
In most discovery projects you need to optimize a range of molecular properties as well as activity at the chosen protein target. In designing new molecules, or in choosing molecules to progress, it is important to be able to compare all properties simultaneously. Torch and Forge achieve this by defining a project profile using the radial plot parameters. A profile has ideal values, unacceptable values, and those in-between. The exact value for a new molecule is mapped onto this property profile. The values for multiple properties are then combined into a single score. In combining the properties you can set a weighting scheme so that different properties have more or less influence on the final score.
This web clip demonstrates the use of the radial plot in Torch and Forge for multi-parameter optimization. You will see how property profiles are defined and used to color cells in the Molecules table and how these are combined into a single score.
If you have any questions about this functionality please contact us.