Estimating metabolic equilibrium constants: 2 Progress and future challenges
Group contribution, an important approach for estimating reaction equilibrium constants, is continually improving in accuracy and scope, but still has persistent issues that limit the accuracy of predictions. The quality and coverage of the thermodynamic data used in the method to estimate thermodynamic properties create uncertainty in estimates that particularly impact certain metabolic subsystems such as lipid metabolism. Accounting for reaction-specific uncertainty in Keq estimations explicitly is key to the effective use of Keqs in thermodynamic analysis. The group contribution approach itself has methodological limitations; most notably an inability to represent the nuanced differences of the same chemical groups in their context within different metabolites. Promising developments of thermodynamic parameter estimation methods may focus on the incorporation of new data types and additional data curation, algorithmic improvements, addition of molecular properties, and more sophisticated molecular modeling.
Related content
euroSAMPL1 blind prediction challenge with Chemaxon's Calculators and Predictors
euroSAMPL1 blind prediction challenge - using calculators and predictors by Chemaxon
Predicting pKa
One of the most important physicochemical properties of small molecules and macromolecules are the...
Calculate on the cloud
In order to increase the flexibility, access and integrability, Calculators and Predictors have...
Coupling stabilizers open KV1-type potassium channels
ABSTRACT: The opening and closing of voltage-gated ion channels are regulated by voltage sensors...