ADME by computer

Wessel MD, Mente S (2001) ADME by computer. Annu Rep Med Chem 36, 257-266. 

At any rate, due to its wide popularity and the vast availability of literature and in-house data, whether computed or experimentally determined, octanol-water partition or distribution data remain by far the most utilized single parameter for ADME, QSPR and QSAR predictions. 

We also note that many ADME, QSAR or QSPR models, based on experimental or computed parameters, use a combination of log P and partial charges and/or fraction ionized at a given pH, as independent variables, rather than the potentially more physiological log or log values. This tendency may reflect a perceived superiority and accuracy of the logP values, whether computed or experimentally determined, and may also be reflected by the nature of the data stored observed among different industrial settings. 

In silico ADME profiling of compound libraries in early discovery has become a valuable addition to the research toolbox of computational and medicinal chemists. A computational alert was developed by Lipinski based on the physico-chemical... 

By applying symbolic computation of Mathematica software, a mathematical mechanization of ADM based on the principle of parameterization, was carried out to reduce the solution for approximate expressions of model equations (A.l) and (A.2). The code of parameterized ADM is listed below. 

The development of predictive models for drug-likeness, frequent hitters, ADME processes, and toxicological endpoints has so far yielded a great deal of soft filters (see discussion above and the compilation of ADMET computational models by Yu and Adedoyin [66]), and the trend still continues to improve both accuracy and... 

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