Rosetta Ligand docking with flexible XML protocols.

Lemmon G, Meiler J
Methods Mol Biol. 2012 819: 143-55

PMID: 22183535 · PMCID: PMC3749076 · DOI:10.1007/978-1-61779-465-0_10

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.

MeSH Terms (6)

Computational Biology Databases, Protein Ligands Pliability Programming Languages Software

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