aMP represents thirteen molecular properties. The best tree depth is 8 for RP models (MP, MP+EPFP_4 and MP+LPFP_6), 10 for RP models (MP+ECFP_6 and MP+LPFP_4), 11 for RP models (MP+FCFP_4, MP+FCFP_6,
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1770046 (TID: 104138), and it has 65 rows a
AIMEl-DB: Atomic Properties for 44K small organic molecules This dataset comprises atomic properties of 44K (44 470) molecules selected from the QM9 database. The file names are based on the same ind