BCL Standard ANN QSAR
BCL v3.5, corina v4.1.0
Parameters as described in doi: 10.1007/s10822-016-9895-2 and doi: 10.1007/s10822-015-9893-9 with the inclusion of several additional descriptors - 2DASign11(Atom_HydrophobicTernary), 2DASign11(Atom_HBondDonorTernary), 3DASign24(Atom_HydrophobicTernary), 3DASign24(Atom_HBondDonorTernary).
QSAR models built with an ANN as described in doi: 10.1007/s10822-015-9893-9 with several modifications - models were trained to predict pIC50 values instead of classifiers and balancing was turned off.
No
Yes