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.
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.
Predictive accuracy approaching experiment (1 kcal/mol) as demonstrated in large-scale validation studies across diverse ligands and protein classes
Supports a broad range of calculations and perturbation types including relative binding, absolute binding, solubility, and protein residue mutation FEP
Cited in over 1,000 publications and used widely by leading pharma and biotech companies
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.
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
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.
Level-up your FEP+ skills and enroll in our online molecular modeling course, Free Energy Calculations for Drug Design with FEP+.
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