I will perform molecular docking and virtual screening for your project

Are you working on a drug discovery project and need reliable, reproducible molecular docking results? Whether you're a researcher, PhD student, or small biotech team, I can run a complete docking workflow and deliver clear, publication-ready results.

I have hands-on experience running structure-based drug design (SBDD) pipelines, including a full 5-ligand docking study against the SARS-CoV-2 Main Protease (PDB: 7SFB) so I know exactly what a rigorous, well-documented docking study looks like.

What I'll do for you:

- Prepare your protein target (remove water molecules, add hydrogens and Gasteiger charges)

- Prepare and optimize your ligand(s) (energy minimization, format conversion)

- Define the binding site / docking grid box

- Run docking using AutoDock Vina or PyRx

- Visualize binding poses and key interactions in PyMOL or Discovery Studio

- Deliver a clear written report with docking scores and interaction analysis

Deliverables include:

- Docking output files (PDBQT / SDF)

- High-quality binding pose visualizations (PNG)

- Written results summary with interpretation

Tools used: AutoDock Vina, PyRx, PyMOL, UCSF Chimera, Discovery Studio