DISCON ( Distribution of Solution Conformations) is a Windows application for calculating the solution conformation distributions of organic molecules and small peptides from NOEs, coupling constants and a set of precalculated conformations. It has been designed to facilitate drug discovery research.
It is a novel implementation of NAMFIS methodology with improvements on the method with clustering as well as advanced graphical interface.
DISCON can be downloaded and utilized free of charge for any commercial and academic research for drug development or basic research.
DISCON has been found useful in ligand based drug discovery, it unravels how organic molecules, peptides and oligomers behave in solution. DISCON can be used for the following purposes:
Structure elucidation of natural or synthetic products
Secondary structure determination of foldamers and small peptides
Prioritization of docking modes
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/
Please check Documentation for usage.
DISCON was utilized for the calculations in the following articles
Smith, A. B.; Risatti, C. A.; Atasoylu, O.; Bennett, C. S.; TenDyke, K.; Xu, Q Org. Lett. 2010, 12 (8), 1792.
Atasoylu, O.; Furst, G.; Risatti, C. A.; Smith, A. B. Org. Lett. 2010, 12 (8), 1788.
Tucker, M. J.; Courter, J. R.; Chen, J.; Atasoylu, O.; Smith, A. B.; Hochstrasser, R. M. Angew. Chem. Int. Ed. 2010, 49, 1.
DISCON is is implemented and maintained by Onur Atasoylu