Activators predicting products

To predict products of compounds with multiple substituents, look for the most strongly activating substituent(s). 

Thomson Click Organ/c hitb/active to predict products from degradation and modification reactions of simple peptides. 

A very different type of catalyst was developed by Buchwald et al. [6] the chiral Ti complex with Brintzinger s ansa-metallocene ligand (ebthi) is extraordinarily effective for the enantioselective hydrogenation of cychc imines with high optical yields (>97% ee). Unfortunately, the activity and productivity of this Ti catalyst are relatively low compared to Rh- and Ir-diphosphine catalysts. The stereochemical outcome of the reaction can be predicted by straightforward steric arguments. Acyclic imines are reduced with lower enantioselectivity, probably due to isomerization problems and the presence of syn/anti isomers. Studies with multifunctional imines or in presence of other substrates revealed that the scope of the Ti-ebthi catalyst is rather Hmited. Partial or total catalyst inhibition is observed in presence of most functional groups, expect amines, alcohols, acetals, and halides [39]. 

Further speculation along these lines led to the prediction that it should be possible to produce optically active polymers by the four-center type reaction if one uses a type VI monomer where R R if one succeeds, this monomer will crystallize in a space group with polar axis (e.g., FI) to give a polymer of type VII (Reaction 5) from enantiomorphous cry-tals. In fact, the production of optically active reaction products by... 

Three mies can be formulated to predict product or dead-end inhibition patterns in such mechanisms. (1) When an inhibitor occupies the same portion of an active site as the variable substrate, the inhibition is competitive. (2) When an inhibitor combines in a different portion of the same active site as the variable substrate, the inhibition is noncompetitive. Thus, with pyruvate carboxylase, MgADP and P are both noncompetitive inhibitors versus bicarbonate, although in accordance with Rule 1 they are competitive versus MgATP. (3) When an... 

It is observed frommFigure 7 that, first,Pthe value of r icu is not unity and, second, that there exists a partial cancellation of the composition dependence in the liquid phase activity coefficient product by that found in the solid solution. The second observation suggests that the liquid and solid solution model selection process should be insensitive with respect to liquidus and solidus data alone. Indeed, the assumption of ideal solution behavior in both phases closely predicts the correct distribution coefficient, yet experimental measurements of the solution thermochemical properties clearly indicate moderate negative deviations from ideal behavior. 

A common method of predicting product lifetimes assumes a single, thermally activated degradation process, with rate given by Eq. (11.8). If failure occurs when oxidation or hydrolysis reaches a critical level, the failure time is given by... 

Many of the products are biologically active. Predictive models of the toxicity of products, intermediates and by-products in the pure state and as mixtures would be useful at an early stage, and may help to decide between competing process options. 

The first are mathematical techniques where basic process measurements of flow, temperature and pressure are used to infer a property. Often also called soft sensors or virtual analysers they are used mainly to predict product quality but may used for any parameter that cannot be measured directly - such as column flooding, catalyst activity, rate of coking etc. 

Lagunin A, Filimonov D, Poroikov V (2010) Multi-targeted natural products evaluation based on biologieal activity prediction with PASS. Curr Pharm Des 16 1703-1717 Breckenridge A (1996) A clinical pharmacologist s view of drug toxicity. Br J Clin Pharmacol 42 53-58... 

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