Cheminformatic Tools and Databases for Pharmacology
 
Scaffold-hopping using SENSAAS-Bioisostere


References:

  • Somme L., Es Saim Y., Payan F. and Douguet D., SENSAAS-Bioisostere: a computational method for 3D shape-guided bioisosteric replacements and scaffold-hopping, Eur J Med Chem., 2026, 316, 119041.

    doi: 10.1016/j.ejmech.2026.119041


The source code and documentation are available at Download page.


Tutorials:
 

1- Import or draw your molecule

Import your molecule in SDF file format:

Note: this file will be used unchanged in the next stages


or Draw your molecule using Ketcher

2- click to Mandatory

Tips: click on in Ketcher to hide hydrogens

3- Select atoms of the fragment you want to replace

Press the shift key to select several atoms or use the lasso

Selected atoms are highlighted with green circles

Ketcher

4- Extract atom selection

Click to

 

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