TY  - THES
T1  - Gradient based optimization in ligand-receptor docking
A1  - Fuhrmann,Jan
Y1  - 2009/11/18
N2  - In this work, we compared six global search heuristics and two scoring functions in the field of ligand-receptor docking. A new way for the gradient based minimization of a ligand whose position in space is defined by translation, orientation and a set of torsional flexible angles was implemented and thoroughly tested. The default local search method of a Lamarckian genetic algorithm was replaced by our novel gradient based approach and the new hybrid was compared to non-gradient global search heuristics. Finally, we present our docking program BALLDock, in which we incorporated our findings.
KW  - Heuristik
KW  - Optimierung
KW  - Ligand <Biochemie>
KW  - Gradientenverfahren
KW  - Algorithmus
CY  - Saarbrücken
PB  - Universitäts- und Landesbibliothek
AD  - Postfach 151141, 66041 Saarbrücken
UR  - http://scidok.sulb.uni-saarland.de/volltexte/2009/2564
ER  -