Structural Biology Software Database
Structural Biology Software Database

Application Index Record

Category: Molecular Docking
Last Update: 01-30-2001

FlexX is a computer program for predicting protein-ligand interactions. For a protein with known three-dimensional structure and a small ligand molecule, FlexX predicts the geometry of the protein-ligand complex and estimates the binding affinity. The two main applications of FlexX are complex prediction and virtual screening. Complex prediction is used, when you have a protein and a small molecule binding to it but no structure of the protein-ligand complex. FlexX can be used to create and rank a series of possible protein-ligand complexes. In virtual screening, you have a protein and a set of compounds and you are interested in prioritizing the compounds for experimental testing.


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