1. Docking score: Proposed de novo molecules were first prepared to enumerate protonation and tautomerisation states more than 20% abundant at pH 7.4 using MoKa , followed by enumeration of unspecified stereocentres up to a total of 16 by CORINA 61 . These variants were then docked using Glide-SP 2. Synthesisability score: Proposed de novo molecules were predicted synthesiable according to RAScore , which returns a value between 0 and 1 representing the probability a molecule is predicted to be synthesisable by AiZynthFinder. In this work, the provided XGB model trained on ChEMBL was utilised. As this value is already in the desired range, no transformation was necessary resulting directly in 𝑆 𝑠𝑦𝑛𝑡ℎ .