OpenPharmacophore

OpenPharmacophore is a library designed to work with pharmacophore models and perform virtual screening. It can derive pharmacophores from ligand-based as well as structured-based methods. It also offers the possibility to derive pharmacophores from molecular dynamics trajectories.

Installation

The latest “stable” version of OpenPharmacophore can be installed from the UIBCDF Anaconda channel:

conda -c uibcdf openpharmacophore

Examples

Ligand based pharmacophores

• Preparing ligand for pharmacophore extraction

Ligand-receptor based pharmacophores

• Protein-ligand complex of estrogen receptor with estradiol

Dynamic pharmacophores

• Obtaining a ligand-receptor pharmacophore model from a MD trajectory

Virtual Screening

• Virtual screening with pharmacohore model

Receptor based pharmacophores

• Coming soon…

Others

Protein-ligand interactions

• Aromatic Interactions

• Hydrogen Bonding

• Hydrophobic Interactions

Binding site

• Protein-ligand complex binding site