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Pharmacophore-based ML model to predict ligand selectivity for E3 ligase binders

Model based on E3Binder list from Protac-DB/ProtacPedia and Evolvus.

Under data folder the three data files containing structural details of molecules used for selectivity modeling.

  • Asinex library can be found also here.
  • Broad library version 2018 used can be found here.

R script has been setup with RStudio v.1.21335 and R v.3.6.1 All libraries used in R are cited in the script. This script can be found under the script directory. KNIME workflow has been setup with KNIME v4.7.2 and can be found under script directory.

Due to licensing restrictions of Evolvus data, we have removed smiles notation from the file. However, ErG description can be still used to rerun script and predictions. ErG Script can be found in original format as MOE SVL script here and searching for keyword "Reduced" or as RDkit fingeprint scheme here

NOTE: Manuscript submitted. Pre-print available! ACS Omega paper available!