Prediction and interpretation of the lipophilicity of small peptides

publication · 2 years ago
by Alessia Visconti, Giuseppe Ermondi, Giulia Caron, Roberto Esposito (Imperial College London)
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Peptide-based drug discovery has considerably expanded and solid in silico tools for the prediction of physico-chemical properties of peptides are urgently needed. In this work we tested some combinations of descriptors/algorithms to find the best model to predict [Formula: see text] of a series of peptides. To do that we evaluate the models statistical performances but also their skills in providing a reliable deconvolution of the balance of intermolecular forces governing the partitioning phenomenon. Results prove that a PLS model based on VolSurf+ descriptors is the best tool to predict [Formula: see text] of neutral and ionised peptides. The mechanistic interpretation also reveals that the inclusion in the chemical structure of a HBD group is more efficient in decreasing lipophilicity than the inclusion of a HBA group.

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