ANN |
Artificial Neural Network |
KPLS |
Kernel-based Partial Least Squares |
IC50
|
Concentration of compound that inhibits 50% of the growth of T. cruzi in phenotypic assays |
pIC50
|
−log IC50
|
QSAR |
Quantitative Structure-Activity Relationships |
WHO |
World Health Organization |
MW |
Molecular Weight |
aLogP |
Octanol-Water Partition Coefficient |
HBD |
Hydrogen Bond Donors |
HBA |
Hydrogen Bond Acceptors |
RB |
Rotatable Bonds |
PSA |
Polar Surface Area |
E-state |
Electrotopological State |
MR |
Molar Refractivity |
Polar |
Molecular Polarizability |
T. cruzi
|
Trypanosoma cruzi
|
RC |
Ring Count |
HAC |
Heavy Atom Count |