Strengths and weaknesses of different methods for the determination of partition/distribution coefficients for peptides.
| Shake flask | In silico prediction | Chromatography | |
|---|---|---|---|
| Strengths | - No reference compounds needed | - Fast | - Low amount of analyte needed |
| - Includes 3D structure of analyte | - Cheap | - Various solvents usable | |
| - Various solvents usable (for determination of various distribution coefficients) | - No compound synthesis needed | - Includes 3D structure of analytea | |
| - Automated and high throughput | |||
| - Multiple analytes per run | |||
| - Insensitive to impurities | |||
| - Many different techniques and methods | |||
| Weaknesses | - Labor intensive | - Often only for octanol as organic solvent | - Not established or commonly used for analysis of peptide distribution coefficients yet |
| - Low throughput | - 3D structure of analyte not included | ||
| - Requires high amount of pure substance | - Training sets based on small molecules or peptides with low numbers of amino acids | ||
| - Only one analyte per setup | |||
| - Need of additional analysis method for concentration determination in both phases |
a
Depending on the chromatographic environment.