Testing Assumptions and Hypotheses for Rescoring Success in Protein−Ligand Docking

• Published in: Journal of Chemical Information and Modeling Vol. 49; no. 8; pp. 1871 - 1878
• Main Authors: O’Boyle, Noel M, Liebeschuetz, John W, Cole, Jason C
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 24.08.2009
• Subjects: Atoms & subatomic particles; Chemical Information; Chemistry; Computer Simulation; Databases, Protein; Experiments; Ligands; Protein Binding; Proteins; Proteins - metabolism; Software

In protein−ligand docking, the scoring function is responsible for identifying the correct pose of a particular ligand as well as separating ligands from nonligands. Recently there has been considerable interest in schemes that combine results from several scoring functions in an effort to achieve i...