Virtual Target Screening: A Greener Way To Screen Analog For The Prediction Of  Target Binding

Christine Gambino, Kenyon Daniel, Wayne Guida

University of South Florida

The process of drug discovery is costly, not only in terms of money and time, but also in the  production of waste products that could be environmentally  damaging. The evolution of  computer software and X-ray crystallography databases has allowed researchers to predict binding affinity of a protein with its ligand. Over time, as the software became more efficient and specialized  the new discipline of computational chemistry emerged. One virtual target screening software is Schrödinger, which is the parent application for the Glide docking application. This project aided in taking the lead compound's analogs and docking them against a known target. The results allowed researchers  to reduce the number of analogs that would need to be tested in the biochemical assays. The binding is measured on a docking score. The more negative the binding score the greater the efficiency of the compound to bind to the desired site on the protein. In the end, this shortens a list of forty compounds to the top three to five, which will be screened.  This allows more time for the lengthy biochemical assay.  Upon conformation the results move the  lead compound to the next phase of testing.