Ultrafast Shape Recognition 90 (USR) descriptors are characterised by a set of statistical moments of distance distributions created by measuring distances between atoms and reference points. USRCAT and Zernike descriptors are extension on these USR descriptors. USRCAT descriptors incorporate additional information about the presence of hydrophobic, aromatic, hydrogen bond donor, and acceptor atoms while Zernike descriptors ). These four heatmaps reflect the performance of the various combinations of representations and acquisition functions for GB-BI based on ten independent runs for each combination. Darker hue's correspond to a better performance. Note that only successful Troglitazone rediscoveries were considered in computing the mean fitness call value, i.e. displayed values are excluding failed runs, but in the two cases were there was no successful rediscovery of Troglitazone at all, the mean fitness calls were fixed to the overall maximum (5000). For compactness and improved readability, SMILES and SELFIES are abbreviated to SMI and SLF, respectively.