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Rosetta Ligand Docking with Flexible XML Protocols

Overview
Journal Methods Mol Biol
Specialty Molecular Biology
Date 2011 Dec 21
PMID 22183535
Citations 72
Authors
Gordon Lemmon
Jens Meiler
Affiliations
Soon will be listed here.
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.

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