ABCDEFGHIJKLMNOPQRSTUVWXYZ
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MMV000858MMV001059MMV006239MMV020081MMV020136MMV020391MMV020520MMV020623MMV020710MMV085210MMV688980
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Mean
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semi-supervised machine learning, used to construct QSAR models.
Molecules were featurised by either Graph convolutional techniques
or with 1024 Bit ECFP4 descriptors.
Davy Guan EC50 Model10734340078236258371366290206362Davy Guan EC50 Model274
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Davy Guan EC50 Model - flipped294581323165143303511119539Davy Guan EC50 Model - flipped127
I've flipped the rankings of the EC50 model as I think they are in the wrong order
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Davy Guan Model Replicate 339434519326365173198108298223Davy Guan Model Replicate 3196
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Davy Guan Replicate 1388287316525413133434913341120Davy Guan Replicate 1217
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Davy Guan Replicate 228011833171042736838836188248Davy Guan Replicate 2189
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PfATP4 Ion Regulation Activity classification model using machine learning
Giovanni Cincilla3882861207277100172745035794Giovanni Cincilla186
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Random forest with molecular fingerprintsJames McCulloch32833031938384116823247191James McCulloch153
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Gradient boosting model (using xgboost) to predict actives and nonactives
Johnathan Silva38539622208294941814149323107Johnathan Silva191
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library of 'common' transformations' as seen in CHEMBLVito Spadavecchio15331816338438739284351327264Vito Spadavecchio248
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QSAR model based on homology modeling of PfATP4 -Cresset Forge
Ho Leung Ng1066418077995718221159311Ho Leung Ng77
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KAE678 NITD678 - in
training set, Cl rather than
Br
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