These models are useful in predicting whether an unknown substance of abuse can permeate the BBB to produce effects predicted by the Public Health Assessment via Structural Evaluation (PHASE) approach ...

Ligand-based drug design is transforming pharmaceutical discovery by enabling researchers to identify promising therapeutics without requiring complete structural data on biological targets. Modern AI ...

QSAR (Quantitative Structure Activity Relationship) modeling gives a long name to a straightforward concept—namely, the use of molecular structure to predict toxicity. When might this be useful? Well, ...

In this work we present QSAR models for the prediction of metabolism regioselectivity. They provide the probability to be metabolized in human liver microsomes (HLM) for every atom of the molecule and ...