Dataset Information

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

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.

SUBMITTER: Wang H

PROVIDER: S-EPMC9025992 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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

Wang Haoqi H Mulgaonkar Nirmitee N Pérez Lisa M LM Fernando Sandun S

ACS omega 20220405 15

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 <i>de novo</i> 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 pha ...[more]

PMID: 35474832

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Dataset Information

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

Publications

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

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