ePharmaLib

ePharmaLib provides a library of 15,148 e-pharmacophores derived from solved protein-ligand structures in the screening Protein Data Bank (sc-PDB) to support small-molecule (poly-)pharmacology research including target fishing, side-effect prediction, drug repurposing, scaffold hopping and structure-based virtual screening (SBVS).

Key Features:

• Extensive library: 15,148 e-pharmacophores derived from solved structures of pharmaceutically relevant protein-ligand complexes in the screening Protein Data Bank (sc-PDB).
• Structure-based virtual screening (SBVS): Application of e-pharmacophore models to perform SBVS for hit prioritization and target identification.
• Proof of concept: Prospective SBVS followed by a photometric assay indicated that neopterin inhibits human purine nucleoside phosphorylase with an IC50 value of 18 μM.

Scientific Applications:

• Target fishing: Identification of potential protein targets for phenotypic hits by matching compounds to e-pharmacophores.
• Side effect prediction: Prediction of off-target protein interactions to anticipate possible adverse effects.
• Drug repurposing: Discovery of alternative target interactions for existing drugs to suggest new therapeutic uses.
• Scaffold hopping: Exploration of chemically diverse scaffolds that share pharmacophoric features to facilitate novel compound design.

Methodology:

Derivation of e-pharmacophores from solved protein-ligand structures in the screening Protein Data Bank (sc-PDB) and application of structure-based virtual screening (SBVS).