Protein–Ligand Docking & Screening
Budget: £1,500 – £3,000 GBP
I’m running a research study that requires a full protein-ligand docking workflow carried out in AutoDock. The project covers three tightly-linked tasks:
• Prepare the target protein and a library of ligands, configure the grid-box and validate the protocol with a known binder.
• Perform large-scale virtual screening in AutoDock, capture scores, poses and rank the compounds.
• Analyse binding affinities and map key protein-ligand interactions (H-bonds, hydrophobic contacts, π-stacking, etc.) with clear visualisations and an annotated report.
I will provide the protein structure, initial ligand list and any literature references you might need. Please return:
1. All AutoDock input files, scripts and log files so I can reproduce the runs.
2. A spreadsheet of ranked compounds with binding energies.
3. High-resolution images of the top-hits in complex, plus a brief methods section (enough for a manuscript supplement).
Accuracy and reproducibility are critical; document every parameter change and keep your folder structure clean. If you have prior experience automating AutoDock or integrating results into downstream analyses, mention it—speed and reliability are both appreciated.
• Prepare the target protein and a library of ligands, configure the grid-box and validate the protocol with a known binder.
• Perform large-scale virtual screening in AutoDock, capture scores, poses and rank the compounds.
• Analyse binding affinities and map key protein-ligand interactions (H-bonds, hydrophobic contacts, π-stacking, etc.) with clear visualisations and an annotated report.
I will provide the protein structure, initial ligand list and any literature references you might need. Please return:
1. All AutoDock input files, scripts and log files so I can reproduce the runs.
2. A spreadsheet of ranked compounds with binding energies.
3. High-resolution images of the top-hits in complex, plus a brief methods section (enough for a manuscript supplement).
Accuracy and reproducibility are critical; document every parameter change and keep your folder structure clean. If you have prior experience automating AutoDock or integrating results into downstream analyses, mention it—speed and reliability are both appreciated.