ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement

Pharmacophore modeling is an important step in computer-aided drug design for identifying interaction points between the receptor and ligand complex. Pharmacophore-based models can be used for de novo drug design, lead identification, and optimization in virtual screening as well as for multi-target drug design. There is a need to develop a user-friendly interface to filter the pharmacophore points resulting from multiple ligand conformations. Here, we present ELIXIR-A, a Python-based pharmacophore refinement tool, to help refine the pharmacophores between multiple ligands from multiple receptors. Furthermore, the output can be easily used in virtual pharmacophore-based screening platforms, thereby contributing to the development of drug discovery.

Automated summary

Pharmacophore modeling is crucial in computer-aided drug design, and our Python tool ELIXIR-A can refine pharmacophores between multiple ligands, contributing to virtual screening platforms.