Computational approaches binders

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... 

Binder K, Muller M, Vimau P, MacDowell LG (2005) Polymer plus solvent systems phase diagrams, interface free energies, and nucleation. In Holm C, Kremer K (eds) Advanced computer simulation approaches for soft matter sciences I, vol 173, Advances in Polymer Science. Springer, Berlin, pp 1-104. doi 10.1007/b99426... 

VuUleumier R (2006) Density functional theory based ab initio molecular dynamics using the Car-Parrmello approach. In Ferrario M, Binder K, Ciccotti G (eds) Computer simulations in ctmdcaised matter systems from materials to chemical biology, vol 1. Springer, Berlin... 

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