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Chemistry Central Journal
Open Access
Poster presentation
New and improved features of the docking software PLANTS TE Exner*, O Korb and T ten Brink
Address: Fachbereich Chemie, Universität Konstantz, D-78457 Konstanz, Germany
* Corresponding author
We will summarize the latest developments for our pro- tein-ligand docking software PLANTS (Protein-Ligand ANT System) [1][2][3]. This will include the pre-process- ing of the ligands and the protein performed by the pro- gram SPORES (Structure PrOtonation and REcognition System), parameterization of a new scoring function, as well as the inclusion of additional degrees of freedom into the docking process like flexible side chains and essential water molecules. The use of constraints from experimental data for improving the docking poses will be presented.
Finally, an outlook towards the possible usage of the PLANTS approach for the flexible alignment of multiple ligands will be given.
References
1. Korb O, Stützle T, Exner TE: Empirical Scoring Functions for Advanced Protein-Ligand Docking with PLANTS. J Comp Chem 2008 in press.
2. Korb O, Stützle T, Exner TE: An ant colony optimization approach to flexible protein-ligand docking. Swarm Intell 2007, 1:115-134.
3. Korb O, Stützle T, Exner TE: PLANTS: Application of Ant Col- ony Optimization to Structure-Based Drug Design. Lecture Notes in Computer Science 4150 2006:247-258.
from 4th German Conference on Chemoinformatics Goslar, Germany. 9–11 November 2008
Published: 5 June 2009
Chemistry Central Journal 2009, 3(Suppl 1):P16 doi:10.1186/1752-153X-3-S1-P16
<supplement> <title> <p>4th German Conference on Chemoinformatics: 22. CIC-Workshop</p> </title> <editor>Frank Oellien</editor> <note>Meeting abstracts – A single PDF containing all abstracts in this Supplement is available <a href="http://www.biomedcentral.com/content/files/pdf/1752-153X-3-S1-full.pdf">here</a>.</note> <url>http://www.biomedcentral.com/content/pdf/1752-153X-3-S1-info.pdf</url> </supplement>
This abstract is available from: http://www.journal.chemistrycentral.com/content/3/S1/P16
© 2009 Exner et al; licensee BioMed Central Ltd.
