Computational modeling using the program Autodock 4 is the basis for many drug screening techniques. Autodock simulates the interactions between ligands to receptors, calculating an estimated free energy of binding. This estimated value provides the basis for ligand comparisons. DockOmatic is designed to submit and track multitudes of ligand/receptor interactions while minimizing user input andattention. The results from these simulated bindings are output to designatedfiles with coordinates for user review, as well as first stage analysisincluding percent preference to binding site. This program will alleviate thestress inherent in data collation by automating this process. Currently DockOmatic'sinput accepts a list of ligand �.pdb� files or a text file listing residuesequences it will then create, and grid box values or the associated �.gpf�files for each receptor. The beauty of DockOmatic is the automation of both thefront end and tail end of the docking process.

Automatic DockOmatic: Ligand and receptor screening made easy

240th National Meeting (2010)

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