Predicting Key Drug Properties From Chemical Structure
Volume of distribution and clearance are both pharmacokinetic properties that determine the half-life of molecules. Currently, these properties cannot be accurately predicted without collecting experimental data. New methods for predicting these properties could facilitate the development of promising molecules for advancement into clinical trials. Therefore, we have preformed correlations between known structural features of molecules (e.g. charge, polarity, surface area) and experimental values for volume of distribution and clearance. These correlations have allowed us to develop a model for predicting the half-life of a molecule based solely on its chemical structure.
