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Incorporation of flexibility into rigid‐body docking: Applications in rounds 3–5 of CAPRI
Author(s) -
Smith Graham R.,
Fitzjohn Paul W.,
Page Christopher S.,
Bates Paul A.
Publication year - 2005
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.20568
Subject(s) - docking (animal) , rigid body , variety (cybernetics) , computer science , computational biology , biology , physics , artificial intelligence , medicine , classical mechanics , nursing
Abstract We have submitted models for all 9 targets in Rounds 3–5 of CAPRI and have predicted at least 30% of the correct contacts for 4 of the targets and at least 10% of the correct contacts for another 4 targets. We have employed a variety of techniques but have had the greatest success by combining established rigid‐body docking with a variety of initial conformations generated by molecular dynamics. Proteins 2005;60:263–268. © 2005 Wiley‐Liss, Inc.