Bioisostere

Cheminformatic Tools and Databases for Pharmacology
Home	e-Drug3D	LEA3D	SENSAAS	IPMC


	Scaffold-hopping using SENSAAS-Bioisostere References: Ongoing Tutorials: Example of scaffold-hopping of type 4 to optimize the AZ20 inhibitor of ATR kinase - the opposite also works Example of scaffold-hopping of type 4 to optimize a macrocyclic natural product Example of scaffold-hopping of type 4 to optimize an inhibitor of EP300 Example of scaffold-hopping of type 4 to optimize inhibitors of KRAS
	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 5-

1- Import or draw your molecule