Taking geometry to its edge: fast unbound rigid (and hinge-bent) docking |
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Authors: | Schneidman-Duhovny Dina Inbar Yuval Polak Vladimir Shatsky Maxim Halperin Inbal Benyamini Hadar Barzilai Adi Dror Oranit Haspel Nurit Nussinov Ruth Wolfson Haim J |
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Institution: | School of Computer Science, Beverly and Raymond Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv, Israel. |
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Abstract: | We present a very efficient rigid "unbound" soft docking methodology, which is based on detection of geometric shape complementarity, allowing liberal steric clash at the interface. The method is based on local shape feature matching, avoiding the exhaustive search of the 6D transformation space. Our experiments at CAPRI rounds 1 and 2 show that although the method does not perform an exhaustive search of the 6D transformation space, the "correct" solution is never lost. However, such a solution might rank low for large proteins, because there are alternatives with significantly larger geometrically compatible interfaces. In many cases this problem can be resolved by successful a priori focusing on the vicinity of potential binding sites as well as the extension of the technique to flexible (hinge-bent) docking. This is demonstrated in the experiments performed as a lesson from our CAPRI experience. |
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