Hit to Lead Identification

Scaffold Hopping:

Replacing the toxic scaffolds (any) obtained from hits with new matching scaffolds.

Replacing the scaffold present in hits with new scaffolds to improve ADME properties.

 ICDS has a collection of 0.3M Core library for scaffold hopping.

Enumeration of hits – SAR exploration:

 Enumeration of the hit-core moiety with solubilizing R-groups, focused fragment library, designing R-groups based on the nature of binding pocket.

 Identify improved binders using Molecular docking and rescoring with MMGBSA.  

 ICDS has collected Fragment Libraries from various commercial databases are collected  and were optimized using various filters (0.5million library available)

Bioisostere Replacement:

 Enhancing the desired properties for the hits without making significant changes in chemical structure.

 ICDS has a collection of bioisosters for various chemical classes

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