Knowledge rules

Meta-rules control the appHcation of the knowledge rules, or set the context in which the knowledge rules should be appHed. 

Nonetheless, these results are partial and can be seen only as a test study, and clearly many improvements will be considered. For example, the decision at each node should not be restricted to the only use of molecular key attributes, but should also take into account the mobile phase constituents. Future works will also extend this approach to the full database and will probably lead to the introduction of knowledge rules in CHIRBASE. Knowledge rules will help the users not only in the choice of a wide range of columns but also in the selection of appropriate experimental conditions. 

Reconstruction of molecules using a library of chemical graph-based rules and a set of chemical knowledge rules... 

In the second stage of molecule reconstruction, the chemical graph is converted to a chemical molecular structure. The vertices in the graph become the atoms in the chemical molecular structure, and the graph edges become the bonds, and their chemical valences, charges, and properties are validated by a set of chemical knowledge rules (Karl 2007). 

H ][OH ] = 10 , it is easy to calculate one concentration given the other. For example, in pH 1 water, the [H ] is 10 M therefore the concentration of hydroxide ion is 10 M. The probability that a reactive species will encounter hydroxide in a medium this acidic is very, very low. Likewise it would be highly unlikely to find hydronium in very basic solutions. These principles generalize into several important control knowledge rules ... 

Apply any of the filters below either independently or in combination depending upon prior knowledge (Rule of ftve(R05) Lipinski Pharmacophore model QSAR Docking Select Hits or no hits) (Fig. 2.24). 

Dobo KL, Greene N, Ered C, et al. In silico methods combined with expert knowledge rule out mutagenic potential of pharmaceutical impurities An industry survey. Regul Toxicol Pharmacol 2012 62 449-455. 

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