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., , , # Knime workflow and data files

Contains:
Chemical Structures in Chemdraw Format (.cdxml)and SDF format for:
Amino Acids
HDAC Fragments
Isoxazole Fragment
Pyridone Fragment

Docking Score Files for:
DKP Library against BRD4 (Fred and hybrid)
DKP Library against EZH2 (Fred and hybrid)
DKP Library against HDAC6 (Fred and hybrid)

3D structures of DKP Library for PMI Plot generation

Knime workflow for scoring functions.

Usage:
Install Knime and open workflow
Install any additional plugins required
Direct workflow to files provided above.