COMPUTATIONAL TOOLS FOR PREDICTION OF NUCLEAR RECEPTOR MEDIATED EFFECTS
Milen P. Todorov
ABSTRACT -Endocrine disrupting chemicals pose a significant threat to human health, society and the environment. Many of these chemicals elicit their toxicological effects through nuclear hormone receptors, like the estrogen receptor. Computational tools for predicting receptor mediated effects have been envisaged for their potential to be used for prioritization of chemicals for toxicological evaluation to reduce the amount of costly experimental testing and enable early alerts for newly designed compounds. In silico tools like knowledge-based expert systems and (quantitative) structure-activity relationship models have been created or upgraded on the yearly basis and also widely advertized to be used as primary screening technique in studies related to receptor mediated effects. The aim of this study is to provide an overview of the present most popular commercial and non-commercial in silico tools applicable for research studies in the field of receptor mediated effects.
Keywords: nuclear receptors, QSAR, computational toxicology, virtual screening