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. 2018 Jul 10;5:180125. doi: 10.1038/sdata.2018.125

Table 3. Performance of QSUR Models for Function Used to Develop Predictions in CPDat.

Harmonized Function Model Misclassification Error Y-randomization Error (Error for a model with randomized descriptors - will be higher than misclassification error for a valid model) 5-fold Cross-Validation Error Balanced Accuracy Valid Model? Descriptor Set Providing Best Performance
For details see Phillips et al6.            
additive 0.046754331 0.200849509 0.04847192 0.917611326 1 structural and physicochemical descriptors
adhesion_promoter 0.023168441 0.195721144 0.023314903 0.940745732 1 structural and physicochemical descriptors
antimicrobial 0.084324776 0.138674598 0.111417376 0.832231369 1 structural and physicochemical descriptors
antioxidant 0.125652265 0.185656439 0.141470757 0.830642433 1 structural and physicochemical descriptors
antistatic_agent 0.0845335 0.195827593 0.087158136 0.957460184 1 structural and physicochemical descriptors
buffer 0.100605302 0.199574202 0.10281037 0.877372942 1 structural and physicochemical descriptors
catalyst 0.076393237 0.178893759 0.09295391 0.844362042 1 structural and physicochemical descriptors
chelator 0.060799173 0.251262487 0.059657578 0.927744079 1 structural descriptors
colorant 0.065957003 0.154297641 0.093573354 0.86152553 1 structural and physicochemical descriptors
crosslinker 0.065748278 0.181292006 0.076394618 0.854983694 1 structural and physicochemical descriptors
emollient 0.067835525 0.184151534 0.074956938 0.877650181 1 structural and physicochemical descriptors
emulsifier 0.085994573 0.186927573 0.089767299 0.956903766 1 structural and physicochemical descriptors
emulsion_stabilizer 0.128315536 0.247180503 0.123594786 0.887990287 1 structural descriptors
film_forming_agent 0.102066374 0.188975162 0.11561325 0.850119119 1 structural and physicochemical descriptors
flame_retardant 0.049467752 0.189415571 0.057835208 0.911195989 1 structural and physicochemical descriptors
flavorant 0.201515673 0.296789528 0.225449232 0.802825413 1 structural descriptors
foam_boosting_agent 0.026868756 0.234981054 0.029516291 0.961519184 1 structural descriptors
foamer 0.039958663 0.238646228 0.05404652 0.888814809 1 structural descriptors
fragrance 0.104362346 0.091312878 0.180354306 0.833370385 0 structural and physicochemical descriptors
hair_conditioner 0.108745565 0.185840117 0.115556867 0.8723559 1 structural and physicochemical descriptors
hair_dye 0.083706511 0.296481226 0.086465375 0.913851078 1 structural descriptors
heat_stabilizer 0.095595909 0.196121895 0.103383064 0.819908898 1 structural and physicochemical descriptors
liquid_system_additive 0.213744402 0.242810885 0.212867404 0.665048239 0 structural descriptors
lubricating_agent 0.094557354 0.234307613 0.097420918 0.852726018 1 structural descriptors
masking_agent 0.265931795 0.290768171 0.268045014 0.706807656 0 structural descriptors
monomer 0.030056356 0.187562096 0.033261089 0.955749957 1 structural and physicochemical descriptors
organic_pigment 0.042197726 0.290506373 0.045864148 0.95336717 1 structural descriptors
oxidizer 0.104030313 0.237537031 0.11108987 0.906210448 1 structural descriptors
perfumer 0.238154874 0.181221039 0.248188991 0.778019277 0 structural and physicochemical descriptors
photoinitiator 0.059421288 0.23329659 0.064523303 0.845120898 1 structural descriptors
plasticizer 0.181364106 0.250235963 0.189032958 0.821963434 0 structural descriptors
preservative 0.150490503 0.195537466 0.156851135 0.762548364 1 structural and physicochemical descriptors
reducer 0.075767063 0.195896473 0.080884551 0.899384817 1 structural and physicochemical descriptors
rheology_modifier 0.05781674 0.233414736 0.054891898 0.740139099 0 structural and physicochemical descriptors
rubber_additive 0.038408543 0.24304857 0.042802803 0.830676329 1 structural descriptors
skin_conditioner 0.116259654 0.177163431 0.128201895 0.816574896 1 structural and physicochemical descriptors
skin_protectant 0.088290545 0.198933417 0.097833786 0.787421384 1 structural and physicochemical descriptors
soluble_dye 0.057354461 0.244688254 0.059253575 0.970623812 1 structural descriptors
solvent 0.154873722 0.19057608 0.168262119 0.794776513 0 structural and physicochemical descriptors
surfactant 0.061991234 0.175971613 0.069677574 0.932168925 1 structural and physicochemical descriptors
ubiquitous 0.24922494 0.295277299 0.268400274 0.698813401 0 structural descriptors
UV_absorber 0.106441612 0.282466414 0.11411815 0.852169052 1 structural descriptors
vinyl 0.015654352 0.196731371 0.016493576 0.99214166 1 structural and physicochemical descriptors
viscosity_controlling_agent 0.196827385 0.20435191 0.195650275 0.680335711 0 structural and physicochemical descriptors
wetting_agent 0.02359628 0.249638305 0.024620005 0.946486222 1 structural descriptors
whitener 0.026696521 0.231906648 0.026814662 0.941171857 1 structural descriptors