3D virtual screening with Surflex eSim3D
When exploring chemistry space around a known hit or lead, you can use 3D virtual screening to identify new compounds…
Yes, it is possible to add templates into StarDrop to govern how macrocycles are displayed. If you have a preferred rendering of a particular macrocycle (for example, one that you have drawn in a specific chemical drawing package), you can save that molecule (and others in the same file) in SDF format. Then copy the .sdf file to the following folder:
C:\Users\\AppData\Roaming\StarDrop\RingTemplates
After adding the file to the RingTemplates folder, you will need to quit and restart StarDrop. Any structures in your StarDrop project file should now be rendered according to the template you added.
Please note, if you are unable to see the AppData folder in the C:\Users\\ area, it may be hidden on your system. To be able to see the folder, please follow the instructions on how hidden files and folders for either Windows 10 & 11 depending on your system
More StarDrop resources
Ligand-based drug design using Surflex eSim 3D
This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. ideo archive.
2D structure alignment
Using the 2D structure alignment tool in StarDrop, define a substructure to perform a rigid alignment of molecules in the data set.
