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Method filter: Free Energy Perturbation (FEP)

What’s new in Flare™ V12: significant enhancements to FEP and structure-based methods
Find out what’s new in Flare V12 in our latest webinar
A new prospective study of TYK2 with Flare FEP™
We test the predictive abilities of Free Energy Perturbation (FEP) on the TYK2 system
Postprocessing potential hits
Our tools are not limited to only providing a score that can be used to rank ligands. We graphically represent ligands, showing their Electrostatic...
Computational approaches to prioritize macrocyclic designs for synthesis
We present a digital workflow that can be used to prioritize challenging ligands for synthesis
Free Energy calculations and bioisosteric replacement studies for identification of potential inhibitors of SARS-CoV-2 Mpro cystein protease
Objective Cresset Discovery Services, specialists in Free Energy Perturbation (FEP) methods, carried out an FEP study on a dataset of compounds...
Molecular Dynamics Simulations
Study the conformational changes of proteins and assess the stability of protein-ligand complexes
Binding affinity predictions
Find the molecules that matter with accurate binding affinity predictions
Flare™ V11 released: Generative AI tools, constrained Protein-Protein Docking, detached calculations and many more enhanced features
We are excited to announce the latest release of Flare V11, which brings a range of new features and significant enhancements designed to make computational...
Free Energy Perturbation (FEP)
Make the right ligand choices and enable lead optimization with confidence
In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?
Measuring how well a ligand binds to its target is a central aim of all drug discovery programs and a range of computational methods can be used. So...
A Free Energy Perturbation (FEP) study: Identifying ‘new’, active ligands for TYK2
We demonstrate a free energy perturbation study to accurately predict the binding affinity of “new” ligand suggestions with the...
Application of CADD methods for predicting the potency of macrocyclic JAK2 inhibitors to increase success rate when pursuing challenging designs for synthesis
The development of macrocycles has received increasing interest in drug discovery as a rational approach for restricting the conformation of...