I tried on Autodock (on PyRx). But Autodock is showing "ATOM syntax incorrect" for the metal atom.
Please, suggest by using which software I can perform docking of Metal complexes & if possible provide some guideline.
Hi,
It would better recommended to use a comercial docking package like MOE or Glide that are more optimized to deal with metals.
https://www.chemcomp.com/Products.htm
https://www.schrodinger.com/glide
Hello,
Some academic tools for such purpose may be PLANTS-SPORES or LeDock-LePro. I have used them successfully with HEME and calcium related proteins. However, you should be aware that while the software is capable of displaying the metal and its possible interactions, its contribution to binding is not considered completely by the scoring functions.
Hope this helps, regards
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