ADMET in silico modelling: towards prediction paradise?

By H. van de Waterbeemd, Eric M. Gifford. Nature reviews. Drug discovery, 2003

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Virtual ligand screening: strategies, perspectives and limitations (2006, background): “Compounds can be validated with respect to drug likeness considering Lipinski's rule of five, or lead likeness applying more stringent criteria (as defined by the rule of three) [73] [74] [75] .”
Classification of small molecules by two- and three-dimensional decomposition kernels (2007, background): “…of chemical compounds is one of the major goals of chemoinformatics, mainly prompted by the need to improve current drug development methods (van de Waterbeemd and Gifford, 2003) and to gain deeper insights in toxicology (Helma, 2005; Helma and kramer, 2003) Recent development in combinatorial…”
In silico toxicity prediction by support vector machine and SMILES representation-based string kernel (2012, background): “Van de Waterbeemd and Gifford [4] reported that in 2003, of new drug entities that failed for reasons other than lack of efficacy, 11% failed in animal toxicity testing and 10% failed because of adverse effects in man.”