3D GPU-Accelerated Molecular Docking Simulator

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Authors: Viacheslav Chebotarev
Cited by: 0

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.

Fields of Study & Subjects

Computational Drug Discovery Methods Protein Structure and Dynamics Computer Graphics and Visualization Techniques

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
13 January 2026