Scaffold Hunter - patrickchirdon/AIdrugdiscovery GitHub Wiki

Scaffold Hunter- https://jcheminf.biomedcentral.com/articles/10.1186/s13321-017-0213-3

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

Algorithm-- All terminal side chains are cut off. double bonds attached to the ring are preserved.

-A ring is removed one at a time while preserving the core structure, until only a scaffold with a single ring is left.

-virtual scaffolds- scaffolds not directly obtained from any molecule in the collection but generated by pruning-- purposeful for synthesis of compounds that complement the collection

Scaffold hunter uses sequential hierarchial non-overlapping clustering

Useful for scaffold hopping, target prediction