title: Rosetta Ligand docking with flexible XML protocols.
abstract: RosettaLigand is premiere software for predicting how a protein and a small molecule interact. Benchmark studies demonstrate that 70% of the top scoring RosettaLigand predicted interfaces are within 2Å RMSD from the crystal structure [1]. The latest release of Rosetta ligand software includes many new features, such as (1) docking of multiple ligands simultaneously, (2) representing ligands as fragments for greater flexibility, (3) redesign of the interface during docking, and (4) an XML script based interface that gives the user full control of the ligand docking protocol.
authors.affiliation: Department of Chemistry, Vanderbilt University, Nashville, TN, USA.
authors.forename: Gordon
authors.initials: G
authors.lastname: Lemmon
authors.forename: Jens
authors.initials: J
authors.lastname: Meiler
mesh_terms: D019295:Computational Biology / Q000379:methods*; D030562:Databases, Protein; D008024:Ligands; D018583:Pliability; D011381:Programming Languages; D012984:Software
chemical_list: D008024:Ligands