Table 4 Molecular descriptor subsets used for inferring the QSAR models for enantiomeric excess.
From: Hybridizing Feature Selection and Feature Learning Approaches in QSAR Modeling for Drug Discovery
Subset Name | Method | Size | Molecular descriptor names |
|---|---|---|---|
CTEE | CODES-TSAR | 10 | Sa, Sb, Sc, Sd, La, Lb, Lc, Ld, Le, Lf |
M9EE | D/DELPHOS | 4 | AMW Sust, EEig11d Sust, JGI6 Sust, TPSA.NO. Lig |
M14EE | D/DELPHOS | 17 | AMW Sust, PJI2 Sust, EEig12x Sust, EEig09d Sust, EEig11d Sust, GGI8 Sust, nDB Lig, nH Lig, nR09 Lig, TI2 Lig, PW5 Lig, D.Dr08 Lig, AAC Lig, MATS5v Lig, MATS8v Lig, MATS3p Lig, GATS1e Lig |
M9EE ∪ CTEE | Combined | 14 | AMW Sust, EEig11d Sust, JGI6 Sust, TPSA.NO. Lig, Sa, Sb, Sc, Sd, La, Lb, Lc, Ld, Le, Lf |
M14EE ∪ CTEE | Combined | 27 | AMW Sust, PJI2 Sust, EEig12x Sust, EEig09d Sust, EEig11d Sust, GGI8 Sust, nDB Lig, nH Lig, nR09 Lig, TI2 Lig, PW5 Lig, D.Dr08 Lig, AAC Lig, MATS5v Lig, MATS8v Lig, MATS3p Lig, GATS1e Lig, Sa, Sb, Sc, Sd, La, Lb, Lc, Ld, Le, Lf |
