Three-Dimensional Molecular Modelling of Receptor-Based Mechanisms in Toxicology
Judith Clare Madden, M Cronin · Royal Society of Chemistry eBooks · 2010
Previous chapters have discussed the generation and use of relatively simple descriptors (such as log P, topological descriptors etc) in predicting toxicity; such descriptors alone can accurately predict certain endpoints. However, other endpoints require a more complex modelling process. Molecules exist as 3-dimensional entities and where toxicity is the result of specific spatially-related interactions between the toxicant and a biological macromolecule, for example receptor-mediated effects, models must be able to take into account this 3-dimensional interaction. This chapter will present a brief overview of the use of ligand-based and receptors-based 3-dimensional approaches in toxicity prediction. An introduction to relevant software and example case studies where the approaches have been successfully employed will be presented.