1146-2-a8ns5-LigandScoringProtocol_BCLStandardANNQSAR_nonneutral.txt

Name

BCL Standard ANN QSAR

Software

BCL v3.5, corina v4.1.0

Parameters

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).

Method

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.

Answer 1

No

Answer 2

Yes