Membrane Permeability

Physics-based solution for rapid and accurate prediction of passive membrane permeability

Membrane Permeability

Evaluate membrane permeability with unmatched accuracy

Membrane Permeability is a robust solution to accurately predict passive membrane permeability of small molecules across diverse chemistries. By considering conformation dependent phenomena such as internal hydrogen-bonding, which can have a dramatic effect on permeability, it offers tremendous advantages over QSAR and machine learning-based approaches.

Key Capabilities

End checkpoint
Accelerate hit-to-lead and lead optimization by rapidly scoring and prioritizing large sets of idea compounds based on predicted permeability, prior to running advanced modeling such as FEP+
End checkpoint
Predict partition energy for inserting a small molecule into the membrane using a physics-based approach
End checkpoint
Benefit from automatic detection and sampling of macrocycles using an advanced sampling algorithm
Featured Case StudyDesign of a novel potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties

Design of a novel potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties

See how Membrane Permeability enabled the Schrödinger team to prioritize designs in the discovery of a novel, potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties

read the case study

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Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Life Science
Testing the Conformational Hypothesis of Passive Membrane Permeability Using Synthetic Cyclic Peptide Diastereomers
Life Science
Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition
Life Science
Testing physical models of passive membrane permeation
Life Science
Predicting and improving the membrane permeability of peptidic small molecules
Life Science
Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: Successful in silico prediction of the relative permeabilities of cyclic peptides

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.