The intracellular free concentration of endocrine disrupting chemicals enables translation between cell-free and cell-based estrogenic activity assays.

Many environmental toxicants can activate estrogen receptor α (ERα), disrupting normal endocrine function. While these activities are predicted across in silico, in vitro, and in vivo models, translating active concentrations between these systems remains challenging. We hypothesized that cellular uptake and the resulting free intracellular toxicant concentration could bridge this gap.

A confidence predictor for logD using conformal regression and a support-vector machine.

Lipophilicity is a major determinant of ADMET properties and overall suitability of drug candidates. We have developed large-scale models to predict water-octanol distribution coefficient (logD) for chemical compounds, aiding drug discovery projects. Using ACD/logD data for 1.

Impact of staphylococcal protease expression on the outcome of infectious arthritis.

The exoproteases of Staphylococcus aureus have been proposed as virulence factors during S. aureus infections. To investigate this, we used the wild-type S.