Virtual Screening Protocol


Here is a brief sketch of the steps that I use in my virtual screening approach:

- Derive pharmacophor model from prior informations (e.g. intuition, theoretical approaches, experiments, ...)

- do a pharmacophore search on database

- dock molecules found via pharmacophore search to binding site (e.g. AUTODOCK, ...)

- take best 10 docking solutions of each docked molecule

- re-apply pharmacophore search on docking results

- use results for a consensus scoring procedure

- test results experimentally

- refine pharmacophore model and restart from the beginning unless you found a 'good candidate' for a drug