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ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement
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DOI：10.1021/acsomega.1c07144.png)
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Abstract
En 中文
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.
Keywords:
COMPETITIVE SATURATION SILCS
KNOWLEDGE-BASED APPROACH
SITE-IDENTIFICATION
MODEL
FINGERPRINT
LIGANDS
POTENT
ACETYLCHOLINESTERASE
OPTIMIZATION
SIMILARITY
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