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.
Marialke
J
J
Institute for Informatics, Research and Educational Unit for Bioinformatics and Practical Informatics, Ludwig-Maximilians-University, Amalienstrasse 17, D-80333 Munich, Germany.
Tietze
S
S
Apostolakis
Joannis
J
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