Knime workflow and data files to calculate a lead-likeness evaluation function 'Λ' for small molecule compounds

A simple and rational method to rank molecules’ lead-likeness using
continuous evaluation functions was developed to support epigenetic drug
discovery. This strategy proved to be highly effective on model chemical
libraries and finally helped drive synthetic efforts towards candidates of
interest for epigenetic applications towards HDAC6, BRD4, and EZH2. Here
we provide sample data and the knime workflow for generating lead-like
chemical probes for epigenetics. This tool and example data set will
enable researchers to establish this workflow in their own laboratories
and apply it to new synthetic scaffolds for medicinal chemistry.