FEP+ for Academic Research

FEP+ for Academic Research

FEP+ is Schrödinger’s proprietary, physics-based free energy perturbation technology for computationally predicting protein-ligand binding and other molecular properties at an accuracy approaching experimental methods across broad chemical space.

Advance your research with industry-leading technology

Schrödinger offers an affordable web-based solution for accessing FEP+ and all required GPU computing for academic researchers performing basic research. FEP+ for Academic Research is intended to promote basic research in chemistry, molecular biology, and related fields, and excludes use for commercial purposes such as drug discovery or other IP generating activities.

Gold standard accuracy

Predictive accuracy approaching experiment (1 kcal/mol) as demonstrated in large-scale validation studies across diverse ligands and protein classes

Broad domain of applicability

Supports a broad range of calculations and perturbation types including relative binding, absolute binding, solubility, and protein residue mutation FEP

Widely published and adopted

Cited in over 1,000 publications and used widely by leading pharma and biotech companies

Apply FEP+ to your chemistry and molecular biology research

  • Probe the molecular mechanisms underpinning important molecular biology
  • Discover tool compounds to interrogate novel biology
  • Explore the mechanism of molecular recognition or signal transduction pathway via protein-protein binding
  • Understand the effects of protein mutations on evolution, diseases, and drug resistance

How it works

  • Requires access to Schrödinger Small Molecule Discovery Suite for system preparation
  • Web-based solution includes all GPU compute resources
  • Discounted per calculation pricing (minimum number required)
  • Restricted to academic research use
Pushing the Bounds of FEP+ for Academic Molecular Biology and Chemistry Research

The central ideas underlying a specialized simulation technology called free energy perturbation (FEP) date as far back as the 1950’s with the pioneering academic work led by Zwanzig.

With FEP+, “The Experiment is the Limit.”

Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.

Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In

Historically, scientists have only been able to leverage structure-based drug design (SBDD) when high-resolution crystal or cryo-EM structures are available for receptors of interest.

dark theme background


Life Science
Enabling Structure-Based Drug Discovery Utilizing Predicted Models
Life Science
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Life Science
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
Life Science
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Life Science
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation
Life Science
Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic Mechanism
Life Science
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Life Science
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Life Science
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
Life Science
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
Featured CourseFree energy calculations for drug design with FEP+

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 Course