jsitedescriptor

We have hosted the application jsitedescriptor in order to run this application in our online workstations with Wine or directly.

Quick description about jsitedescriptor:

A set of java programs that extract coordinate and chemical information from PDB files.

The binding site regions are extracted using grid based scheme.

For binding site, spatio-chemical descriptor is generated based on PocketMatch algorithm of Dr. Kalidas (author of this project too).

Features:

• Generation of PocketMatch based vector descriptor for a binding site
• Running in single PDB file mode or Batch mode
• Specification of site as ligand neighbourhood - (Ligand code, name and chain ID)
• Specification of site as PDB subset neighbourhood using REGULAR EXPRESSIONS
• Specification of multiple ranges of atoms lining a binding site
• Batch mode processing file captures input parameters through XML file + conforming to XSD specification
• Greater configurability - residue group selection, radius and categories for sites
• Java Swing technology for GUI
• Simple and extensible software architecture for future development

Audience: Science/Research.
User interface: Java Swing.
Programming Language: Java.
Categories: