title: Evaluation of the CASP2 docking section.
abstract: The docking section of CASP2 is reviewed. Seven small molecule ligand-protein targets and one protein-protein target were available for predictions. Many of the small molecule ligand complexes involved serine proteases. Overall results for the small molecule targets were good, with at least one prediction for each target being within 3 A root-mean-square deviation (RMSD) for nearly all targets and within 2 A RMSD for over half the targets. However, no single docking method seemed to consistently perform best. In addition, the predictions closest to the experimental results were not always those ranked the highest, pointing out that the evaluation (scoring) of potential solutions is still an area that needs improvement. The protein-protein target proved more difficult. None of the predictions did well in reproducing the geometry of the complex, although in many cases the interacting surfaces of the two proteins were predicted with reasonable accuracy. This target consisted of two large proteins and, therefore was a demanding target for docking methods.
authors.affiliation: SmithKline Beecham Pharmaceutical R&D, King of Prussia, Pennsylvania, USA.
authors.forename: J S
authors.initials: JS
authors.lastname: Dixon
mesh_terms: D005069:Evaluation Studies as Topic; D008024:Ligands; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D008024:Ligands; D011506:Proteins