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Lushington in Silico Consulting

Software distribution page

We have uploaded Arange, which is a graphical analyis tool that processes the results from Surflex molecular docking calculations to create graphically compiled objects that, when loaded into PyMol, provide pharmacophore information in the form of regions in the receptor environment that are the most or least favorable to specific atom types.

System requirements: should work on any system with a reasonably up-to-date python interpreter.

Planned future development:

• extend to other docking programs
• expand atom types to recognize functional differences related to valence type (e.g., differentiate between aromatic, amide, amine and nitrosyl nitrogen atoms).

Project Members:

• geraldlushington (admin)