Structure-Based ADMET Services
De-risk ADMET liabilities more efficiently using structure-based design
Overview
Resolve CYP3A4, CYP2D6, hERG, and PXR hurdles early to advance your drug discovery program. We’ll help de-risk off-target liabilities by enabling FEP+ for common ADMET anti-targets, using a rigorous, structure-based approach powered by Schrödinger’s technology and expertise.
Advance your discovery program with unrivaled technologies and expertise
Case study: Prospective hERG modeling
Challenge
A project team within Schrödinger’s therapeutics group discovered that lead compounds showed significant hERG inhibition. The team sought a structure-based approach to allow for rational, precision de-risking of hERG inhibition without impacting other project goals.
Result
A dataset of nine project compounds, each with an experimentally measured hERG IC50, were supplied. Using retrospective agreement for these nine compounds, a model that reproduced the physics of the system was identified and used to successfully rationalize prospective designs and eliminate the hERG liability.
Reference
Enabling structure-based drug discovery utilizing predicted models (Commentary). Miller EB, et al. Cell, 2024, 187, 3, 521-525.
Enabling digital technologies to drive discovery programs
IFD-MD
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
Software and services to meet your organizational needs
Software Platform
Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.
Modeling Services
Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.
Support & Training
Access expert support, educational materials, and training resources designed for both novice and experienced users.