FEP+
High-performance free energy calculations for drug discovery
Leverage FEP+ as an accurate in silico binding affinity assay to drive rapid virtual design cycles and focus experimental efforts on only the highest quality ideas
Discover better quality molecules, faster with FEP+
FEP+ is Schrödinger’s proprietary, physics-based free energy perturbation technology for computationally predicting protein-ligand binding at an accuracy matching experimental methods, across broad chemical space.
Explore vast chemical space and reduce costs
Improve molecular profiles, efficiently
Optimize multiple properties simultaneously, including potency, selectivity, and solubility, to improve the profile and developability of small and large molecules
Pursue novel chemistry with confidence
Synthesize novel and challenging chemistry with a high degree of confidence through prospective application of FEP+
Continuously pushing the state of the art in free energy methods
Gold standard accuracy
Predictive accuracy approaching experiment (1 kcal/mol) as demonstrated in large-scale validation studies across diverse ligands and protein classes
Proven impact in drug discovery
Widely adopted by leading pharma and biotech companies, with several drug candidates in the clinic driven by FEP+
Highly versatile
Supports the broadest range of applications and perturbation types common in drug discovery scenarios and consistently expanded through active R&D
Apply FEP+ to diverse applications across the drug discovery process
Structure Prediction & Target Enablement
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Validate protein models without experimental structures or from low resolution structures using IFD-MD with FEP+ -
Structurally enable off-targets and design out common ADMET liabilities
Validate protein models without experimental structures or from low resolution structures using IFD-MD with FEP+ 
Hit Discovery
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Rescore hits from virtual screens to prioritize synthesis lists and improve using absolute binding FEP+
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Leverage available chemical matter to efficiently discover novel cores via core hopping
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Perform large-scale in silico fragment screens using absolute binding FEP+ and solubility FEP+
Hit-to-Lead & Lead Optimization
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Rapidly optimize on-target potency by leveraging FEP+ as an in silico binding affinity assay
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Optimize selectivity to known off-targets and across large gene families
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Maintain on-target potency and selectivity while optimizing ADMET properties
In Silico Protein Engineering
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Refine antibody candidate selection with accuracy that reproduces experimentally determined relative free energies
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Predict predict binding affinity, selectivity, and thermostability of peptides
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Engineer enzymes for substrate selectivity and specificity
Accelerate FEP+ calculations across large compound libraries with Active Learning
Leverage a well-validated, automated workflow which trains a machine learning model on project-specific FEP+ data to allow processing of up to millions of compounds with highly accurate FEP+ calculations efficiently.
Technology in action
Blog
Life Science
With FEP+, “The Experiment is the Limit.”
High-performance free energy calculations for drug discovery
Blog
Life Science
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
High-performance free energy calculations for drug discovery
Blog
Life Science
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
High-performance free energy calculations for drug discovery
Featured Course
Learn how to apply FEP+ to your project with our online certification course
Level-up your FEP+ skills and enroll in our online molecular modeling course, Free Energy Calculations for Drug Design with FEP+.
View CourseCase Studies
Discover how Schrödinger’s technology is being used to solve real-world research challenges.
Hit to development candidate in 10 months: Rapid discovery of a novel, potent MALT1 inhibitor
Digital chemistry platform provides scale and accuracy to drive high precision molecular design
Morphic Therapeutic leverages digital chemistry strategy to design a novel small molecule inhibitor of α4β7 integrin
Collaborative enterprise platform and physics-based digital assays empower a team of experts to tackle a challenging target
Accelerating DMTA cycles with fast, push-button free energy calculations available to whole project teams
Single-edge FEP+ integrated in LiveDesign
Official NVIDIA Partner
Schrödinger has a strategic partnership with NVIDIA to optimize our computational drug discovery platform for NVIDIA GPU technology.
Related Products
Learn more about the related computational technologies available to progress your research projects.
De Novo Design Workflow
Fully-integrated, cloud-based design system for ultra-large scale chemical space exploration and refinement
OPLS4 & OPLS5 Force Field
A modern, comprehensive force field for accurate molecular simulations
IFD-MD
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
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.
Other Resources