Virtual High Throughput Screen assessment submission

Perform a Virtual High Throughput Screen of Your Target (50%)

Your task is to perform a structure- and ligand-based virtual screen using your choice of SARS-CoV-2 target. Order the virtual compounds according to the appropriate scoring algorithms. Reprioritise the top 100 compounds from each of the two ranked lists of virtual hits that result from these screens using Stardrop.

Summarise your methodology (and your reasoning behind it) and results in a 1000-word (excluding figure legends, tables, references etc.) .doc report that includes the top 10 compounds from each of the two virtual screening methods and discusses their relative merits. Also provide a Pymol .pse file containing these compounds docked into the pocket of your target structure and refer to this in your report to aid you in your description of the protein-ligand interactions.

So, to summarise, your submission will consist of:

1. A Word document

2. A Pymol session

The deadline for the Assessed Report is Monday 17th May 14:00 (BST) 2021.