The peer-reviewed publication for this dataset has now been published in Journal of Chemical Information and Modeling, and can be accessed here: https://doi.org/10.1021/acs.jcim.1c00135. Please cite this when using the dataset. Reverse pharmacophore screening (parallel screening) is an efficient and cost-effective computational method used to study the polypharmacology of drugs. To this end, we created ePharmaLib: a collection of 15,148 energetically optimized, structure-based pharmacophores (e-pharmacophores) , with 3 to 8 features constituting 12.6%, 17.9%, 20.9%, 17.1%, 10.6% and 20.9%, respectively. The pharmacophores were generated from the 3D macromolecular structures of druggable proteins in complex with diverse ligands, retrieved from the sc-PDB database (http://bioinfo-pharma.u-strasbg.fr/scPDB/). ePharmaLib can either be used with the Schrödinger’s PHASE program (https://schrodinger.com/products/phase) or PHARAO, also known as Align-it (https://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/align-it/1.0.4/align-it.html). Designed for drug discovery research, this ready-to-use library could dramatically expedite drug discovery by revealing novel molecular interactions of drugs in an efficient and cost-effective manner.

This study was supported by German Academic Exchange Service (DAAD): award No. 91653768; Baden-Württemberg Foundation: BWST_WSF-043; and German National Research Foundation (DFG): grant no. INST 37/935-1 FUGG, RTG 1976, and RTG 2202.