Quantitative structure-activity relationship safety modeling

OECD (2007) OECD (Organization for Economic Co-operation and Development) Guidance document [ENV/TM/MONO(2007)2] on the validation of (Quantitative) structure-activity relationship [(Q)SAR] models. OECD Environment Health and Safety Publications (2007) Series on Testing and Assessment, No. 69, Paris... 

Due to the aforementioned discrepancy in data availability (especially relevant to translation of toxic effect) and the fact that many clinical endpoints are multi-mechanistic, it is important to stress that each computational step should be well defined and model small steps, for example, a traditional quantitative structure-activity relationship (QSAR) approach based on chemical structure is probably relevant to distinguish hERG binders from nonbinders, but not relevant to model a small set of diverse compounds associated with a complex endpoint such as drug induced liver injury (DILI). A second important factor to consider when construchng in silico safety models is the intended use of the model, and the potential cost associated with false positives versus false negatives from the model. For instance, there is zero... 

---