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I will perform molecular docking and protein ligand interaction analysis
Bioinformatician Computational Biologist
I am a Bioinformatician and Computational Biologist with hands-on experience in NGS pipeline development, somatic variant annotation, and applied machine learning using ESM-2 and XGBoost. I specialize...
Über diesen Service
Are you looking for accurate molecular docking and computational drug discovery services for your research or publication? I provide professional structure-based virtual screening, binding affinity calculations, and 2D/3D interaction profiling.
Services Offered in This Gig:
- Target Preparation: PDB cleaning, water/heteroatom removal, and protonation state assignment.
- Ligand Preparation: Structure optimization, 3D conformer generation, and energy minimization.
- Molecular Docking: Grid-box optimization and binding pose calculation using AutoDock Vina.
- Interaction Analysis: High-resolution 2D (LigPlot+) and 3D (PyMOL) interaction mapping showing H-bonds and hydrophobic contacts.
- Drug-likeness: ADME-Tox and Lipinski's Rule of 5 evaluation using SwissADME.
Why Choose My Service?
- Strong foundation in Bioinformatics & Computational Biology
- Publication-ready, high-resolution figures (300+ DPI)
- Complete raw data provided (.pdbqt, logs, output poses)
- Fast turnaround and responsive communication
Please message me with your target PDB ID and ligand structures (SMILES/SDF/PDB) to discuss your project before ordering.
FAQ
What files or data do I need to provide to get started?
You only need to provide the target protein's PDB ID (or structure file) and your ligand structures (SMILES, PubChem CID, SDF, or PDB format).
Which docking and visualization tools do you use?
I primarily use AutoDock Vina for molecular docking, PyMOL and Discovery Studio for 3D interaction diagrams, and LigPlot+ / SwissADME for 2D maps and drug-likeness.
Will you provide the raw output and configuration files?
Yes, every package includes all raw output files (.pdbqt, dock logs, binding affinities, and output poses).
Can you handle customized batch screening for multiple compounds?
Yes. If you have a custom compound library (10 to 500+ molecules), message me directly and I will send a tailored custom offer.
