Forge is a powerful computational chemistry suite for understanding structure activity relationship (SAR) and design. It 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, helping you to understand how compounds interact with protein targets.
Use Forge to:
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.