PK a Prediction for Organic Acids and Bases

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Steven Farmer Sonoma State University.


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Objective After completing this section, you should be able to predict the acid-base reactivity of a system using p K a values. Key Terms Make certain that you can define, and use in context, the key term below. Using pK a values to predict reaction Equilibria By definition, the pK a value tells us the extent to which an acid will react with water as the base, but by extension, we can also calculate the equilibrium constant for a reaction between any acid-base pair.

Example 2. Exercises Questions Q2. Solutions S2. This is a striking and far reaching result, which shows that pK a values can be estimated to very good accuracy using a single molecular reactivity index a bond length. Furthermore, this study has demonstrated that the best accuracy in pK a predictions can be achieved by splitting sets of analogue molecules into high correlation subsets HCSs , which group together molecules with similar structural features, particularly in the close vicinity of the functional group that releases the proton.

The team have developed a robust framework that provides accurate estimates of pK a.

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First-principles calculation of pKa values for organic acids in nonaqueous solution.

The AIBL-pKa method has also been highly successful in cases for which other methods for pK a prediction have been shown to be unreliable or difficult to apply, including molecules containing more than one acidic functional group and systems that exhibit tautomerism, i. Tautomerism is observed in several classes of organic and biological compounds, including amino acids the fundamental constituents of proteins and nucleic acids the building blocks of DNA.

For regions of chemical space that are not properly represented in the training set, the accuracy of these methods rapidly deteriorates. A recent study carried out in collaboration with Lhasa Ltd. Further work will explore how the approach can be applied to monoterpenes, and thus aid the rational design of new monoterpene synthase enzymes. What are the prospects of the AIBL-pK a method in drug discovery, and are there any challenges to its current applicability or potential improvements that it could benefit from?

Separation of an Unknown Mixture

The AIBL method can be useful in drug discovery in a number of contexts. During lead optimisation, experimental pK a measurements are often taken for a series of synthesised analogues. Our method takes that information, plus quantum chemical information, and the result is a model that can not only accurately predict pK a variation with structure, but also identify when experimental values have been measured erroneously.

Description

A caveat of AIBL is that it requires calibration, and each linear model has a defined domain of applicability that is restricted by the availability of experimental data. Their approach uses 2D molecular fingerprints to define a molecular structure no quantum chemical input features and returns predicted values in a matter of seconds. Your email address will not be published. Subscribe To Our Free Publication Thank you for expressing interest in joining our mailing list and community.

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I consent to receiving promoted content. Would you like to learn more about our services? Acid-base properties and protonation-deprotonation equilibria are among the best known chemical phenomena. Observations of the effects of changing the molecular structure on acid-base equilibria have provided much of the theoretical foundation of modern organic chemistry.

Brief Description

Many chemists, like analytical chemists, organic chemists, physical chemists, biochemists or molecular biologists often need to know the acidity or basicity of organic compounds, i. Sometimes difficulties may arise in the experimental determination of pKa values because it is time-consuming and requires laboratory experience.


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