Could this be what you are looking for? 
http://biosig.unimelb.edu.au/csm_lig/prediction 
<http://biosig.unimelb.edu.au/csm_lig/prediction>

J.
--
Dr. math. et dis. nat. Jeroen R. Mesters
https://orcid.org/0000-0001-8532-6699
University of Lübeck
Germany
--
> Am 12.02.2023 um 03:34 schrieb Xin Huang 
> <00000317accc4341-dmarc-requ...@jiscmail.ac.uk>:
> 
> Dear All,
> 
> Does anyone know a server for calculation/analysis of the complementarity 
> between the protein and the ligand/compound from a co-crystal structure (of 
> the protein with the ligand/compound)?
> 
> Thanks.
> 
> 
> Best regards,
> Xin
> 
> 
> 
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