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

<p class="RSCB01COMAbstract"><span class="06CHeading"><span>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 driving synthetic efforts towards candidates of interest for epigenetic applications towards HDAC6, BRD4 and EZH2.</span></span></p> <p>Here we provide sample data and the knime workflow for generatating 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.</p>