Table III Descriptors used in the binary-QSAR model

For the values of aars for each descriptor, see supplemental Tables S11 and S12.

PositionDescriptor IDDescriptor No.ImportanceaAttributeRef.
P6SS_randomC6030.104Probability of secondary structure other than α-helix or β-strand (random coil)Predicted by “Jpred 3” (http://www.compbio.dundee.ac.uk/www-jpred/) (49)
P2NADH0101024470.118Hydropathy scale based on self-information values in the two-state model (9% accessibility)(50)
P2BIOV880101100.102Information value for accessibility with an average fraction of 35% (high if buried)(51)
P2BIOV880102110.121Information value for accessibility with an average fraction of 23% (high if buried)(51)
P2vsurf_W39490.0973Volumes of the interactions with the H2O probe at -1.0 kcal/molMOE
P2GUOD8601014930.0971Retention coefficient at pH 2(52)
P2vsurf_W29480.100Volumes of the interactions with the H2O probe at -0.5 kcal/molMOE
P1ASA+7190.119Water accessible surface area of all atoms with positive partial charge (strictly greater than 0)MOE
  • a Importance was automatically calculated by the MOE software.