Flare™ V4 release: Smarter and faster FEP calculations, new and improved force fields, improved Dynamics analysis tools
Join me in a tour of key new features of Flare V4, the latest release of our structure-based design solution, ...
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.