Accelrys metabolism

The genesis of in silico oral bioavailability predictions can be traced back to Lip-inski s Rule of Five and others qualitative attempts to describe drug-like molecules [13-15]. These processes are useful primarily as a qualitative tool in the early stage library design and in the candidate selection. Despite its large number of falsepositive results, Lipinski s Rule of Five has come into wide use as a qualitative tool to help the chemist design bioavailable compounds. It was concluded that compounds are most likely to have poor absorption when the molecular weight is >500, the calculated octan-l-ol/water partition coefficient (c log P) is >5, the number of H-bond donors is >5, and the number of H-bond acceptors is >10. Computation of these properties is now available as an ADME (absorption, distribution, metabolism, excretion) screen in commercial software such as Tsar (from Accelrys). The rule-of-5 should be seen as a qualitative, rather than quantitative, predictor of absorption and permeability [16, 17]. 

This Accelrys provided database is based on the journals of the Royal Society of Chemistry (RSC) (308). It primarily contains information on the metabolic fate of chemicals (including pharmaceuticals, agrochemicals, food additives, and environmental and industrial chemicals) in vertebrates, invertebrates, and plants. New entries can be added, and the database may be searched graphically. This database can be combined with various computational tools from Accelrys for target-specific analysis and modeling. Metabolic pathways are organized alphanumerically, and future releases are scheduled to include a comprehensive survey of the metabolism literature (308,309). 

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