DISCON

Onur Atasoylu, Ph. D. and Prof. Amos B. Smith, III

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SUMMARY

DISCON ( Distribution of Solution Conformations) is a multiplatform application for calculating the solution conformation distributions of organic molecules and small peptides from  NOEs, coupling constants and a set of pre-calculated conformations.

 It is a novel implementation of NAMFIS methodology with two differences :

         A clustering routine clusters conformations according to the given NOEs and coupling constants prior to deconvolution at the desired level.

         A general genetic algorithm solver is utilized for deconvolution which is advantageous for finding the global minimum.

 

APPLICATION AREAS

DISCON can be used for the following purposes:

Structure elucidation of natural or synthetic products

Secondary structure determination of foladamers and small peptides

Pharmacophore modelling

Prioritization of docking modes

TrNOE studies

 

IMPLEMENTATION

DISCON is implemented over Janocchio where most of the code is altered to improve the performance and to change the functionality to a standalone multi-conformation fitting desktop software.

 

DISCON utilizes the following free software packages:

Janocchio David Evans and Gary Sharman (Eli Lilly and Co.) http://janocchio.sourceforge.net

JMol 11.2 Jmol: an open-source Java viewer for chemical structures in 3D http://jmol.sourceforge.net/

CDK Chemistry Development Kit http://sourceforge.net/projects/cdk/

Cluto CLUTO - Software for Clustering High-Dimensional Datasets Karypis Laboratories (http://glaros.dtc.umn.edu)

Balloon 3D Conformation generation by Mikko Vainio http://users.abo.fi/mivainio/balloon/

GAlib 2.47 Matthew Wall at the Massachusetts Institute of Technology http://lancet.mit.edu/ga/

JQuatFit Jan Labanowski, David J. Heisterberg. and Adrian Kalaszi

Batik Batik SVG Toolkit http://xmlgraphics.apache.org/batik/

 

DOCUMENTATION

Please check Documentation for usage.

 

EXAMPLES

DISCON was utilized for the calculations in the following articles

. “Design, Synthesis and Biological Evaluation of EF- and ABEF-Analogs of (+)-Spongistatin 1.

Smith, A. B.; Risatti, C. A.; Atasoylu, O.; Bennett, C. S.; TenDyke, K.; Xu, Q Org. Lett. 2010, 12 (8), 1792.

 

Solution Structure of (+)-Spongistatin 1 in DMSO.

Atasoylu, O.; Furst, G.; Risatti, C. A.; Smith, A. B. Org. Lett. 2010, 12 (8), 1788.

 

Tetrazine Phototriggers for Studies of Peptide Dynamics.

Tucker, M. J.; Courter, J. R.; Chen, J.; Atasoylu, O.; Smith, A. B.; Hochstrasser, R. M. Angew. Chem. Int. Ed. 2010, 49, 1.

 

 

 

 

DISCON can be downloaded and utilized free of charge. We kindly request to cite DISCON if it was instrumental in your research.

Sourcecode is also available upon request.

DISCON is  is implemented by Onur Atasoylu at University of Pennsylvania , Department of Chemistry under the supervision of Prof Amos B. Smith, III for the calculation of solution conformations of polyketide natural products

Copyright 2011 University of Pennsylvania