Data · dataset · 2024

AutoDock Vina calculations of the µ-Opioid Receptor Complexed with Carfentanil Analogs

Listed in Borealis

AutoDock Vina 1.2.3 was used to calculate binding poses and binding energies for carfentanil and its structural analogs inside the binding site of the µ-opioid receptor.

Description

All structural analogues exhibited identical binding poses to carfentanil with similar binding energies, indicating that the analogs may be biologically active. This dataset contains AutoDock Vina input files, final docked structures and binding energies, and instructions for running the calculations.

Topics

Stated by source: Chemistry
From keywords: Chemistry
Inferred from text: Medicinal and biomolecular chemistry 73%

Provenance · 1 source records, 9 field assertions

Source	Key	Last seen	Raw
Borealis	doi:10.5683/SP3/W0INI6	12 d ago	JSON v1

Field	Assertion	Extractor	Evidence
concepts[field].anzsrc:group:3404	enrichment · borealisdata ca	taxonomy-embedding@1.1.0	title+keywords+description (73%)
concepts[field].dataverse_subject:chemistry	source · borealisdata ca	connector:borealisdata_ca@1.0.0	/subjects
concepts[field].local:field:chemistry	mapping · borealisdata ca	connector:borealisdata_ca@1.0.0	/subjects
created_date	source · borealisdata ca	connector:borealisdata_ca@1.0.0
description	source · borealisdata ca	connector:borealisdata_ca@1.0.0	/description
publication_date	source · borealisdata ca	connector:borealisdata_ca@1.0.0
title	source · borealisdata ca	connector:borealisdata_ca@1.0.0	/name
updated_date	source · borealisdata ca	connector:borealisdata_ca@1.0.0
version_label	source · borealisdata ca	connector:borealisdata_ca@1.0.0

AutoDock Vina calculations of the µ-Opioid Receptor Complexed with Carfentanil Analogs

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