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Author, Editor(s)

Author(s):

Kämper, Andreas
Apostolakis, Joannis
Rarey, Matthias
Marian, Christel Maria
Lengauer, Thomas

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Not MPG Author(s):

Apostolakis, Joannis
Rarey, Matthias
Marian, Christel Maria

BibTeX cite key*:

Kaemper2006a

Title

Title*:

Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies

Journal

Journal Title*:

Journal of Chemical Information and Modeling

Journal's URL:

http://pubs.acs.org/journals/jcisd8/index.html

Download URL
for the article:

http://pubs.acs.org/cgi-bin/article.cgi/jcisd8/2006/46/i02/pdf/ci050467z.pdf

Language:

English

Publisher

Publisher's
Name:

American Chemical Society

Publisher's URL:

http://pubs.acs.org/

Publisher's
Address:

Washington DC, USA

ISSN:

1549-9596

Vol, No, pp, Date

Volume*:

46

Number:

2

Publishing Date:

March 2006

Pages*:

903-911

Number of
VG Pages:

9

Page Start:

903

Page End:

911

Sequence Number:


DOI:


Note, Abstract, ©

Note:


(LaTeX) Abstract:

The prediction of the structure of host-guest complexes is one of the most challenging problems in supramolecular chemistry. Usual procedures for docking of ligands into receptors do not take full conformational freedom of the host molecule into account. We describe and apply a new docking approach which performs a conformational sampling of the host and then sequentially docks the ligand into all receptor conformers using the incremental construction technique of the FlexX software platform. The applicability of this approach is validated on a set of host-guest complexes with known crystal structure. Moreover, we demonstrate that due to the interchangeability of the roles of host and guest, the docking process can be inverted. In this inverse docking mode, the receptor molecule is docked around its ligand. For all investigated test cases, the predicted structures are in good agreement with the experiment for both normal (forward) and inverse docking. Since the ligand is often smaller than the receptor and, thus, its conformational space is more restricted, the inverse docking approach leads in most cases to considerable speed-up. By having the choice between two alternative docking directions, the application range of the method is significantly extended. Finally, an important result of this study is the suitability of the simple energy function used here for structure prediction of complexes in organic media.

URL for the Abstract:

http://pubs.acs.org/cgi-bin/abstract.cgi/jcisd8/2006/46/i02/abs/ci050467z.html

Categories,
Keywords:


HyperLinks / References / URLs:


Copyright Message:

Copyright 2006 American Chemical Society.

Personal Comments:


Download
Access Level:

Intranet

Correlation

MPG Unit:

Max-Planck-Institut für Informatik



MPG Subunit:

Computational Biology and Applied Algorithmics

Appearance:

MPII WWW Server, MPII FTP Server, MPG publications list, university publications list, working group publication list, Fachbeirat, VG Wort


BibTeX Entry:

@ARTICLE{Kaemper2006a,
AUTHOR = {K{\"a}mper, Andreas and Apostolakis, Joannis and Rarey, Matthias and Marian, Christel Maria and Lengauer, Thomas},
TITLE = {Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies},
JOURNAL = {Journal of Chemical Information and Modeling},
PUBLISHER = {American Chemical Society},
YEAR = {2006},
NUMBER = {2},
VOLUME = {46},
PAGES = {903--911},
ADDRESS = {Washington DC, USA},
MONTH = {March},
ISBN = {1549-9596},
}


Entry last modified by Christine Kiesel, 05/08/2007
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Editor(s)
Andreas Kämper
Created
11/08/2006 01:49:58 PM
Revisions
7.
6.
5.
4.
3.
Editor(s)
Christine Kiesel
Joachim Büch
Joachim Büch
Joachim Büch
Joachim Büch
Edit Dates
08.05.2007 21:40:12
21.03.2007 13:15:38
21.03.2007 10:20:14
21.03.2007 10:15:27
21.03.2007 10:10:29