Computational tool evaluation presents automated interaction vector modeling in protein-ligand complexes, highlighting streamlined structural analysis of molecular docking poses.
NEQUIM Contact System (NCS) is a system to generate and analyze interaction vectors of protein-ligand complexes. Core features include multiple views of vectors, multiple selection options, cluster analysis and the generation of interaction vector models. The input could be from a PDB format or from files generated by automatic docking softwares AutoDock/Vina or Surflex. Availability: The NCS is available free of charge from SourceForge web site https://sourceforge.net/projects/nequimcontacts
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Martins-José et al. (2024) studied this question.
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