Unlock your protein target and ligand series of interest for FEP+
Free up your time and resources — let us prepare your protein-ligand system of interest for structure-based design. Whether you are starting from experimental X-ray structures, cryo-EM structures, AlphaFold predicted structures, or homology models, Schrödinger scientists will leverage our unique technologies and expertise to optimize and validate protein-ligand complexes for highly predictive structure-based design.
Best suited for companies and teams:
• Who want to accelerate hit-to-lead and lead optimization to achieve program milestones
• Who want to minimize time spent on preparing and validating structural models
• Who want to leverage Schrödinger’s advanced physics-based methods and expertise
Best suited for projects:
• Where SAR data is available and location of the binding site is known, but structural data of the target is incomplete (cryo-EM, low resolution X-ray) or missing (homology model, AlphaFold model)
• Where the chemistry is evolving away from the original project hits or lead series and structural data is becoming suboptimal
Propel your discovery program with unrivaled technologies and expertise
Create design-ready structures for your unique on-target or off-target
Schrödinger has successfully enabled use of FEP+ for a wide range of target classes, including GPCR, kinases, and more
Benefit from the full impact of Schrödinger technologies at scale
Service includes all computing, licensing, and service hours to perform comprehensive protein target assessment and build accurate structural models
Complement your unique target knowledge with our computational expertise
Schrödinger brings our years of expertise in enabling challenging targets for structure-based drug design with FEP+
Case Study I
Challenge:
Despite a ~3.2Å cryo-EM structure of the target in complex with a ligand from the series of interest, known SAR could not be explained and the program was, effectively, not structurally enabled.
Result:
Our ensemble trial-and-error approach allowed us to identify an alternate ligand binding mode, as well as small but important protein adjustments necessary for binding. Although the binding mode was flipped compared to the model proposed by the structural biology team, it also fit the experimental density and, importantly, was predictive of all known SAR available.
Case Study II
Challenge:
A series of small molecule inhibitors against a flexible protein target was reaching its limits due to the lack of structural insights to guide the design, as well as off-target activity on a homologue.
Result:
Schrödinger enabled accurate FEP+ predictions for the series of interest both on the target and the anti-target. Importantly, it revealed specific loop and side-chain motions that were necessary for the ligands to bind, and remarkably, the results were counterintuitive as they revealed different binding modes in the two proteins despite their high similarity.
Enable FEP+ starting from all levels of structural information
Whether you are starting with template-based homology and AlphaFold models or if you have incomplete cryo-EM or experimental X-ray structures, Schrödinger’s team has the scientific expertise and computational resources needed to structurally enable your unique project.
Scientifically-validated solutions for structure-based drug discovery
Enabling digital technologies to drive discovery programs
IFD-MD
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
Schedule a call to discuss Schrödinger’s Target Enablement Services
Partner with Schrödinger’s experts to ensure your project’s success.
Schedule a call to learn how our experts can help you access in silico solutions – let us help you prepare your protein target of interest for prospective FEP+ free energy calculations.
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