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

abstract

• 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.

authors

• Fernando, Sandun
• Perez, Lisa

published proceedings

• ACS Omega

altmetric score

• 0.25

author list (cited authors)

• Wang, H., Mulgaonkar, N., Prez, L. M., & Fernando, S.

citation count

• 3

complete list of authors

• Wang, Haoqi||Mulgaonkar, Nirmitee||Pérez, Lisa M||Fernando, Sandun

publication date

• April 2022

publisher

• American Chemical Society (ACS)  Publisher

published in

• ACS Omega  Journal

PubMed Central ID

• 35474832

Digital Object Identifier (DOI)

• 10.1021/acsomega.1c07144

start page

• 12707

end page

• 12715

volume

• 7

issue

• 15

URL

• http://dx.doi.org/10.1021/acsomega.1c07144