Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

Bayesian regression is performed to infer parameters of thermodynamic binding models from isothermal titration calorimetry measurements in which the titrant is an enantiomeric mixture. For some measurements the posterior density is multimodal, indicating that additional data with a different protocol are required to uniquely determine the parameters. Models of increasing complexity-two-component binding, racemic mixture, and enantiomeric mixture-are compared using model selection criteria. To precisely estimate one of these criteria, the Bayes factor, a variation of bridge sampling is developed.

Automated summary

Bayesian regression is used to infer parameters of thermodynamic binding models from isothermal titration calorimetry measurements with enantiomeric mixtures as titrants. The multimodal posterior density indicates the need for additional data with different protocols to uniquely determine the parameters. Models of increasing complexity are compared using model selection criteria, and a variation of bridge sampling is developed to accurately estimate the Bayes factor.