Research paperIn silico modelling of permeation enhancement potency in Caco-2 monolayers based on molecular descriptors and random forest
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Graphical abstract
Abbreviations
C6
sodium hexanoate
C8
sodium octanoate
c8G
octylglucoside
C10
sodium decanoate/caprate
c12PC
dodecylphosphocholine
c12GPC
dodecanoylglycerophosphocholine
c14GP
myristoylglycerophosphate
CART
classification and regression tree
CDC
chenodeoxycholate
DDM
dodecylmaltoside
EDTA
ethylenediaminetetraacetic acid
GCC
glycochenocholate
GH
glycyrrhizinate
LCC
lauroylcarnitinechloride
LOO-CV
leave-one-out cross validation
MOE
molecular operating environment
PCC
palmitoyl carnitine chloride
QSAR
quantitative structural activity relationship
SM
simomenine
RMSE
root mean square error
rp
Pearsons correlation coefficient
rs
Spearman rank correlation coefficient
SD
standard deviation
TEER
transepithelial electrical resistance
TDM
tetradecylmaltoside
TDS
sodium tetradecyl sulphate
TDM
tetradodecyl maltoside
TC
taurocholate
Tpot
TEER potency
UC
Ursocholate
Keywords
Permeation enhancers
Caco-2
Random forest
QSAR
Surfactants
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Copyright © 2015 The Authors. Published by Elsevier B.V.