Generating property-matched decoy molecules using deep learning by Imrie, F, Bradley, AR, Deane, CM

Deep generative design with 3D pharmacophoric constraints by Imrie, F, Hadfield, TE, Bradley, AR, Deane, CM

Deep generative models for 3D linker design by Imrie, F, Bradley, AR, van der Schaar, M, Deane, CM

Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning by Mokaya, M, Imrie, F, van Hoorn, WP, Kalisz, A, Bradley, AR, Deane, CM

Fragment hotspot mapping to identify selectivity-determining regions between related proteins by Smilova, MD, Curran, PR, Radoux, CJ, Von Delft, F, Cole, JC, Bradley, AR, Marsden, B

Hotspots API: a python package for the detection of small molecule binding hotspots and application to structure-based drug design by Curran, PR, Radoux, CJ, Smilova, MD, Sykes, RA, Higueruelo, AP, Bradley, AR, Marsden, BD, Spring, DR, Blundell, TL, Leach, AR, Pitt, WR, Cole, JC