Chemical predictive modelling encompasses empirical computational methods based on observed patterns in data that guide the design of future compounds. Simple physicochemical property-based guidelines ...

Toxicologists use a large number of tests to assess potential toxicity of chemicals to human and ecological health, a thorough analysis of one chemical requiring $2 to 4 million and a few years of ...

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 ...

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, ...