Authors

K Burusco-Goni¹; M Aboshokor¹; GL Holliday¹; 
¹ Medicines Discovery Catapult, UK

Discussion

Virtual screening is a core capability of many drug discovery programmes from the identification of novel compounds to the repurposing of existing drugs, it helps identify ligands that may bind to the protein and have some level of activity. We commonly want to know, what proteins my compound might act against, or which compounds might be good leads for my protein. At Medicines Discovery Catapult we employ an end-to-end process that starts from assessing the tractability of proposed targets, identification of compound sets via traditional docking methods supplemented with deep learning and molecular dynamics to provide a DeepChemotyping pipeline, through to the assessment of suitability of any identified compounds. We utilise over 20 different data resources, both publicly available and those we have built in-house, to assess novelty as well as tractability, including the likelihood of involvement in disease to the known side effect profiles and beyond.