The ATP-binding cassette efflux transporter P-glycoprotein (P-gp) is notorious for contributing to multidrug resistance in antitumor therapy. Due to its expression in many blood-organ barriers, it also influences the ...

The (developmental) neurotoxicity hazard is still unknown for most chemicals. Establishing a test battery covering most of the relevant adverse outcome pathways may close this gap, without requiring a huge animal experimentation ...

Background and objective: In silico prediction of drug-induced ventricular arrhythmia often requires computationally intensive simulations, making its application tedious and non-interactive. This inconvenience can be ...

Many toxicological test methods, including assays of cell viability and function, require an evaluation of concentration-response data. This often involves curve fitting, and the resulting mathematical functions are then ...

Con el fin de relacionar la estructura y la actividad de series de compuestos, es importante usar descriptores moleculares relevantes. Los descriptores GRIND y VolSurf pertenecen a una nueva familia de descriptores llamado ...

Despite the investment of vast amounts of money over the last decades, drug discovery and development remains an inefficient process, which can be stopped at different steps, leading to the loss of all resources invested. ...

In silico methods are increasingly being used for assessing the chemical safety of substances, as a part of integrated approaches involving in vitro and in vivo experiments. A paradigmatic example of these strategies is ...

Hem desenvolupat noves eines de software per tal d’obtenir informació de fonts publiques i privades per tal de desenvolupar models de toxicitat in silico. La primera eina es Collector, una aplicació de programari lliure ...

Mitochondria are intracellular organelles found in most eukaryotic cells. Mitochondrial function includes the generation of cellular energy, maintenance of cellular homeostasis, and metabolic processes. Mitochondrial ...

BACKGROUND: Computational models based in Quantitative-Structure Activity Relationship (QSAR) methodologies are widely used tools for predicting the biological properties of new compounds. In many instances, such models ...