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Structure alignment

This directory contains 5 workflows.

IconLigand alignment by shape with a cocrystallized reference 

Aligns ligands on a rigid template structure using Shape screening. [32301] 22.2.4 See more details on https://kni.me/w/vh64HxBIkrZ2VGZo

IconLigand alignment by shape with a flexible reference 

Aligns ligands on a reference structure treated flexibly as well, using Shape screening. [32102] 22.2.4 See more details on […]

IconLigand alignment with a cocrystallized reference 

It aligns the structures on a reference ligand kept rigid using align_ligands utility. [32358] 22.2.4 See more details on https://kni.me/w/W2M5bmcVq2AzDVOW

IconLigand alignment with a pharmacophore 

Aligns the ligands against a pharmacophore hypothesis using Phase. [32396] 22.2.4 See more details on https://kni.me/w/urRbyO7DTJXLmOd5

IconMacrocycle sampling, alignment and strain energy 

Macrocycle sampling, alignment on reference and strain energy TAGS: LiveDesign,LigPrep,Schrodinger,Prime