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Mapping of ligand-binding cavities in proteins
2009
Proteins: Structure, Function, and Bioinformatics
The complex interactions between proteins and small organic molecules (ligands) are intensively studied because they play key roles in biological processes and drug activities. Here, we present a novel approach to characterise and map the ligand-binding cavities of proteins without direct geometric comparison of structures, based on Principal Component Analysis of cavity properties (related mainly to size, polarity and charge). This approach can provide valuable information on the similarities,
doi:10.1002/prot.22655
pmid:20034113
pmcid:PMC2957484
fatcat:q7rjm37nefhlji3i7ljsisysdq