Datasets. We used the processed data () we recently published for both ChEMBL (used for pretraining the CLM) and for the representative natural products library, MEGx (released 01 September 2018, Analyticon Discovery GmbH). In total, the processed version of ChEMBL contains 365,063 molecules, and the processed version of MEGx 2,931 molecules. The 255 modulators of RORγ used for double fine-tuning were taken from the US patent subset of the protein data bank (rcsb.org) , and the four natural products, along with the synthetic compound were taken from the study of Solt and Burris . The most similar known RORγ modulators with reported IC50 were extracted from ChEMBL (organism: Homo sapiens).