For generality, the initial generator state used was the same as distributed in the ReLeaSE GitHub repository (). The generator was biased using a reward function composed of (i) Tanimoto Molecular similarity to Celecoxib, (ii) Synthetic Accessibility, (iii) Drug Likeness, and (iv) (CHEM-BERT predicted) GlideSP score. The threshold limits for each property were chosen according to the average properties of approved COX-2 inhibitors (Table ).