Forge is a powerful computational chemistry suite for understanding SAR and design. Forge gives you control and insight into your activity data enabling you to plan the direction of your project with confidence.
Using the shape and electrostatic character of your molecules, Forge creates qualitative and quantitative 3D models of activity. These models are visually stimulating and easy to communicate to your team.
The activity models are calculated using Cresset’s patented ligand comparison method to align, score and compare molecules from a biological viewpoint. Our technology has been tried and tested in hundreds of projects from virtual screening to compound design. Forge brings this science to your fingertips to empower your research.
The screenshots below demonstrate how Forge helps you to understand how compounds interact with protein targets. Working from just a few 2D structures of known active ligands, Forge generates a series of conformations that the ligands might adopt under physiological conditions. It analyzes these to find sets with a high molecular field similarity and hence with similar shape and binding properties to find the bioactive conformation.
Once the bioactive conformation is known, the 3D qualitative and quantitative SAR methods implemented in Forge will help you understand and summarize the SAR of your series.
With access to the Activity Miner module you can rapidly navigate complex SAR, highlighting key activity changes.
You can access Forge through a yearly license or through Cresset contract research.