The demonstration of MolCompass illustrates how a computational toxicologist can identify concerning areas of chemical space. Using our software, the toxicologist can pinpoint regions where the model under investigation incorrectly predicts activity with (IMAGE)

University of Vienna

The demonstration of MolCompass illustrates how a computational toxicologist can identify concerning areas of chemical space. Using our software, the toxicologist can pinpoint regions where the model under investigation incorrectly predicts activity with

Caption

The demonstration of MolCompass illustrates how a computational toxicologist can identify concerning areas of chemical space. Using our software, the toxicologist can pinpoint regions where the model under investigation incorrectly predicts activity with high confidence. 

Credit

Sergey Sosnin

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