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ZENODO
Software . 2026
License: CC BY
Data sources: ZENODO
ZENODO
Software . 2026
License: CC BY
Data sources: Datacite
ZENODO
Software . 2026
License: CC BY
Data sources: Datacite
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3D GPU-Accelerated Molecular Docking Simulator

Authors: Viacheslav Chebotarev;

3D GPU-Accelerated Molecular Docking Simulator

Abstract

https://www.linkedin.com/posts/v-v-vvvvvvvv_3d-gpu-accelerated-molecular-docking-simulator-activity-7416516667662401537-LpzL?utm_source=share&utm_medium=member_desktop&rcm=ACoAABIHcAgB7HO0aP0V4pY5OwSeWW1xy3rwO7s Create a 3D (Dark Green Theme) in Python in green with graphs and histograms and spectrogramm with CSV files pip install latest version matplotlib, numpy, pandas, tkinter, scipy, seaborn, statsmodels, plotly, without cv2, with GPU - create simulator for molecular docking on GPU. Create 3 fields. The first field as a digital scoreboard in the form of numerical indicators. The second field as a digital scoreboard in the form of numerical indicators. Including: Downloading molecular structures2. Preparation of the ligand3. Protein preparation4. Determination of the active center of the protein5. Building a grid6. Docking7. Analysis of the docking results8. View the docking results9. Comparison of the scoring function with experimental data The application combines state-of-the-art molecular docking algorithms with GPU acceleration and comprehensive analysis tools in a user-friendly interface with a professional dark green theme.

Keywords

Molecular Docking Simulation, Molecular Biology

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average