Contact Us

Membrane Permeability

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

Request a demoView all Products
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

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science Video

Getting Going with Materials Science Maestro Video Series

A free video series introducing the basics of using Materials Science Maestro.

Life Science Tutorial

Absolute Binding Free Energy Perturbation to Postprocess Docking Results

Use Absolute Binding Free Energy calculations to enrich virtual screening results.

Life Science Tutorial

Glide WS Evaluation of HSP90 Ligands

Build and use Glide WS models to evaluate Hsp90 ligands.

Life Science Tutorial

Evaluating Large Ligand Libraries with Active Learning Glide

Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.

Life Science Tutorial

Defining QM and MM regions in QSite

Define regions to treat with QM and with MM for a QSite calculation.

Life Science Tutorial

pKa Predictions with Jaguar pKa

Predict the pKa of organic molecules with more than one acidic functional group.

Life Science Tutorial

Membrane-Bound FEP+ with A2A

Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A inhibitors using FEP+.

Life Science Tutorial

Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor

Build a heteromultimer homology model of human hemoglobin from a bar-head goose hemoglobin structure.

Life Science Tutorial

Training and Evaluating ADMET Models with DeepAutoQSAR

Build and test two models for predicting aqueous solubility using a large dataset.

Life Science Tutorial

Using IFD-MD on a Membrane-bound protein

Set up a membrane-bound protein for IFD-MD and visualize the results.

View more tutorials

Related Products

Learn more about the related computational technologies available to progress your research projects.

Prime

A powerful and innovative solution for accurate protein structure prediction

Publications

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

Life Science Case Study

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

Life Science Case Study

Stories from drug discovery: Modeling strategies in the pursuit of development candidate in oncology program 1

Life Science Publication

Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition

Life Science Publication

Testing physical models of passive membrane permeation

Life Science Publication

Predicting and improving the membrane permeability of peptidic small molecules

Life Science Publication

Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: Successful in silico prediction of the relative permeabilities of cyclic peptides

Life Science Publication

Testing the Conformational Hypothesis of Passive Membrane Permeability Using Synthetic Cyclic Peptide Diastereomers

view all publications

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.

Learn More

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.

Learn More
Other Resources