title: Virtual high-throughput ligand screening.
abstract: In Structural Genomics projects, virtual high-throughput ligand screening can be utilized to provide important functional details for newly determined protein structures. Using a variety of publicly available software tools, it is possible to computationally model, predict, and evaluate how different ligands interact with a given protein. At the Center for Structural Genomics of Infectious Diseases (CSGID) a series of protein analysis, docking and molecular dynamics software is scripted into a single hierarchical pipeline allowing for an exhaustive investigation of protein-ligand interactions. The ability to conduct accurate computational predictions of protein-ligand binding is a vital component in improving both the efficiency and economics of drug discovery. Computational simulations can minimize experimental efforts, the slowest and most cost prohibitive aspect of identifying new therapeutics.
authors.affiliation: Center for Structural Genomics of Infectious Diseases, Computation Institute, University of Chicago, Chicago, IL, USA, abinkowski@uchicago.edu.
authors.forename: T Andrew
authors.initials: TA
authors.lastname: Binkowski
authors.forename: Wei
authors.initials: W
authors.lastname: Jiang
authors.forename: Benoit
authors.initials: B
authors.lastname: Roux
authors.forename: Wayne F
authors.initials: WF
authors.lastname: Anderson
authors.forename: Andrzej
authors.initials: A
authors.lastname: Joachimiak
mesh_terms: D003141:Communicable Diseases / Q000235:genetics*; D018360:Crystallography, X-Ray; D023281:Genomics; D057166:High-Throughput Screening Assays / Q000379:methods*; D006801:Humans; D008024:Ligands; D008967:Molecular Biology / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D008024:Ligands; D011506:Proteins