Similarity based docking.
We have recently introduced GMA, a highly efficient method for flexible molecular alignment. Here we show how this approach can be used to improve docking accuracy and efficiency, in cases where a complex structure of a ligand with the target protein is known. In cases where a known ligand exists, yet the complex structure is unknown it is possible to make use of the advantages offered by this approach, by combining it with standard ligand docking.
Institute for Informatics, Research and Educational Unit for Bioinformatics and Practical Informatics, Ludwig-Maximilians-University, Amalienstrasse 17, D-80333 Munich, Germany.
J
J
Marialke
S
S
Tietze
Joannis
J
Apostolakis
D001665:Binding Sites; D018360:Crystallography, X-Ray; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*; D015203:Reproducibility of Results; D013997:Time Factors
D008024:Ligands; D011506:Proteins