Please also check out supramolecular.org by the Thordarson group,
Data Analysis by the Nau group,
and the ASDSE fitting tools by our group.
The ASDSE fitting tools offer the freely available Mathematica software package
kineticsimfit for simulating and fitting kinetic binding interactions
as well as the freely available Mathematica software package
thermosimfit for simulating and fitting thermodynamic binding isotherms.