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Powers Group

AutoDockFilter Software

A Rapid Approach to Generating a Protein-Ligand Costructure

Obtaining a protein-ligand structure is a critical component of a drug discovery project. Generally, X-ray crystallography and NMR are used to determine a high-resolution co-structure. But, this approach tends to be very time-intensive and is typically the limiting factor in a drug discovery process. Molecular modelling provides an extremely rapid alternative mechanism of generating a structure of a protein-ligand structure. Unfortunately, molecular docking methods suffer from common problems that include ambiguous ligand conformers or failure to predict the correct docked structure. AutoDockFilter provides a rapid approach to determine accurate protein-ligand costructures based on NMR chemical shift perturbations (CSPs) obtained from 2D 1H-15N HSQC spectra in high-throughput ligand affinity screens. The CSP data is used to both guide and filter AutoDock calculations using our AutoDockFilter program.

AutoDockFilter is available as either a standalone python executable script or as an online service from our website. The standalone download, with usage instructions, is available below:

If you find AutoDockFilter useful, please cite the following manuscript:

AutoDockFilter is open source and freely available for academic use. Industrial users may contact Robert Powers for licensing details.

Copyright (C) 2014 University of Nebraska Board of Regents.

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References

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