Lucy Vost

Fragment-based drug discovery consists of developing compounds for a target beginning from fragments that are known to weakly bind to it. When elaborating on a fragment in such campaigns, information about known ligands and the protein pocket can both be leveraged to maximise the binding ability of the end result. However, using information about known ligands has been demonstrated to bias the drug design process towards compounds similar to those already in use. Working within the Oxford Protein Informatics Group (OPIG) and in collaboration with IBM Research, I am investigating ways to perform fragment elaboration using exclusively from the protein pocket.

Scantlebury, J., Vost, L., Carbery, A., Hadfield, T.E., Turnbull, O.M., Brown, N., Chenthamarakshan, V., Das, P., Grosjean, H., Delft, F.v. & Deane, C.M. (Rxiv) PointVS: A Machine Learning Scoring Function that Identifies Important Binding Interactions bioRxiv