Method and system for determining free energy of permeation for molecules

Abstract

State of the art systems being used for determining free energy of permeation have the disadvantages that estimations purely based on molecular simulations is computationally expensive, and thus not suitable for high throughput calculation and screening. Existing machine learning approaches suffer from low accuracy and generalizability. The free energy of permeation is based on the molecule only, without considering lipid membranes. Hence, the models can't capture the difference between lipids. The disclosure herein generally relates to molecular processing, and, more particularly, to a method and system for determining free energy of permeation for molecules. The system creates features based on interaction of a molecule with solvent and lipid membranes. The features are then processed to determine time dependency, feature dependency, and feature relevance, and in turn the free energy of permeation is determined. The determined free energy of permeation is then given as a recommendation to a user.