Table 1 |
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|
Description of the best models found by the WAAC algorithm |
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| WAAC/PLS |
WAAC/SVM |
|
|
|
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| Number of descriptors |
68 |
28 |
|
|
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| 2D descriptors |
petitjean, weinerPath, weinerPol, a_ICM, b_1rotR, chi0_C, chi1, reactive, a_heavy, a_nH, a_nF, a_nO, a_nS, VadjEq, VadjMa, balabanJ, PEOE_RPC+, PEOE_VSA+3, PEOE_VSA+4, PEOE_VSA+5, PEOE_VSA+6, PEOE_VSA-1, PEOE_VSA-4, PEOE_VSA_FPNEG, PEOE_VSA_PPOS, PC+, PC-, Q_PC+, Q_RPC+, Q_VSA_FHYD, Q_VSA_FNEG, Q_VSA_FPNEG, Q_VSA_FPOL, Q_VSA_FPOS, Q_VSA_FPPOS, Q_VSA_PNEG, Q_VSA_PPOS, Kier1, Kier3, KierA1, KierA2, apol, vsa_acc, SlogP_VSA3, SlogP_VSA5, SMR_VSA3, SMR_VSA5, TPSA |
radius, weinerPol, b_1rotR, b_rotR, chi1v_c, a_nO, a_nP, balabanJ, PEOE_VSA+2, PEOE_VSA+3, PEOE_VSA-1, PEOE_VSA-5, PEOE_VSA-6, Q_RPC+, SlogP_VSA1, SlogP_VSA4, SlogP_VSA9, SMR_VSA2, SMR_VSA4, SMR_VSA6, TPSA |
|
|
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| 3D descriptors |
AM1_dipole, AM1_Eele, E_sol, E_strain, E_tor, MNDO_HF, MNDO_dipole, MNDO_E, dipole, PM3_HF, ASA-, ASA_H, CASA-, FASA_H, FASA_P, VSA, glob, std_dim1, std_dim3, vol |
E_oop, E_strain, E_vdw, PM3_LUMO, FASA_P, FCASA+, rgyr |
|
|
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| Parameters |
components = 49 |
Cost = 5, ε = 0.21 |
O'Boyle et al. Chemistry Central Journal 2008 2:21 doi:10.1186/1752-153X-2-21 |
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