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Table 6 Comparison with Literature Results on Sutherland Data Sets

From: jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

Data set Best Encoding Q l o o 2 Sutherland Q l o o 2
ACE AP2D 0.69 HQSAR 0.72
ACHE ASP, AT3D 0.57 CoMSIA 0.49
BZR ASP 0.56 CoMSIA 0.45
COX2 AT2D 0.55 CoMSIA 0.57
DHFR ASP 0.76 CoMSIA 0.69
GPB PHAP3PT2D 0.53 HQSAR 0.66
THERM AT3D 0.53 2.5D 0.66
THR RAD2 D, RAD3D 0.58 CoMSIA 0.72
  1. Comparison to the best squared correlation coefficients given by Sutherland et al. (PLS on various descriptors), bold font indicate a result which is at least 5% better.