When a screening assay identifies a weakly active compound, chemists synthesize structural derivatives to improve potency. By training an Open3DQSAR model on these initial derivatives, the software generates 3D contour maps. These maps tell the chemist exactly where adding bulk (steric contours) or adding positive/negative charges (electrostatic contours) will boost binding affinity to the target protein. This target-free predictive capability is incredibly valuable when the 3D crystal structure of the target receptor is unknown.
To view contours, import my_model.ply into PyMOL: open3dqsar
Text-based input scripts allow entire workflows to be easily shared and reproduced. When a screening assay identifies a weakly active