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Modeling Services

Services for target enablement, hit discovery, ADMET liabilities, and crystal structure prediction

Propel your drug discovery program with unrivaled technologies and expertise

Access Schrödinger’s latest technologies, run at scale

Benefit from the expertise of our team of computational scientists

All licensing, computing, and service time included

Schrödinger’s latest technologies at scale, in the hands of our team of computational experts

Target Enablement Services

Unlock your program for rigorous structure-based design

Target enablement services
Let us help you prepare your protein target of interest for prospective FEP+ free energy calculations. Start from experimental x-ray structures, or incomplete cryoEM or AlphaFold structures, with known SAR. Schrödinger scientists leverage our unique technologies and expertise to model and validate protein-ligand complexes for highly predictive structure-based design methods.

Hit Discovery Services

Find more diverse hits, faster with advanced virtual screening technologies

Hit discovery services
Kickstart your drug discovery program with extensively validated virtual screening and rescoring workflows that leverage Schrödinger’s latest technologies at scale. Screen commercial libraries >5 billion compounds (or >300 million for fragment screens) using both structure- and ligand-based approaches simultaneously, followed by unique rescoring technologies with unrivaled accuracy. Identify more and better potent hits while purchasing and testing fewer compounds.

ADMET Liabilities Services

De-risk ADMET liabilities more efficiently using structure-based design

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.

Crystal Structure Prediction Services

De-risk your solid form selection process by identifying the most stable polymorph at RT

Overcome the risks associated with disappearing polymorphs in late stage drug development. For a given active pharmaceutical ingredient (API), we will leverage our proprietary crystal structure prediction (CSP) platform to identify the most stable crystal polymorph at room temperature. Starting from a 2D structure of the API, we deliver to you the thermodynamic stability ranking of crystal polymorphs.

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 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.