HELLS - A dataset of lead-like molecules
The Hamburg Enumerated Lead-Like Set (HELLS) is a collection of 503,974,653 lead-like molecules generated by recombination of fragments from approved drug-molecules. It was generated with a new enumration tool named FSees and BRICS fragmentation rules using the "Approved Drugs" set from Drugbank. The initial fragment space contained 1214 fragments from 1009 molecules. 183 fragments were selected as starting points since they contain at least two linkers and a ring of size five or more. A publication related to HELLS is in preparation.
The full HELLS dataset (SMILES format) as gzipped file can be downloaded from here (File size: 1.6 GB). Preprocessed subsets will be provided here soon.