Selective prediction of interaction sites in protein structures with THEMATICS

Background: Methods are now available for the prediction of interaction sites in protein 3D structures. While many of these methods report high success rates for site prediction, often these predictions are not very selective and have low precision. Precision in site prediction is addressed using Theoretical Microscopic Titration Curves (THEMATICS), a simple computational method for the identification of active sites in enzymes. Recall and precision are measured and compared with other methods for the prediction of catalytic sites. Results: Using a test set of 169 enzymes from the original Catalytic Residue Dataset (CatRes) it is shown that THEMATICS can deliver precise, localised site predictions. Furthermore, adjustment of the cut-off criteria can improve the recall rates for catalytic residues with only a small sacrifice

• Type: Journal
• Year: 2007
• Where: BMCBI
• Authors: Ying Wei, Jaeju Ko, Leonel F. Murga, Mary Jo Ondrechen
• Keywords: BMCBI 2007, Catalytic Residues, Predictions, Site Predictions