Dataset to perform the B2AR simulations,both for the exploration and the AWH simulations in Mitrovic, et al. 2023. Also includes scripts for the coevolution analysis.
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4640 (TID: 100008), and it has 49 rows and
