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Specific interactions v.s. pharmacophores/features/clusters #195

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3 tasks

reskyner opened this issue Sep 3, 2020 · 0 comments

Open

3 tasks

Specific interactions v.s. pharmacophores/features/clusters #195

reskyner opened this issue Sep 3, 2020 · 0 comments

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Idea

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reskyner commented Sep 3, 2020

Store specific interactions (e.g. PLIP/oddt) - check Wonka/oommppaa for clustering of interactions

Identifying specific interactions occurring in existing ligands that satisfy pharmacophores/pharmacophore clusters (+ representation)

Algorithm - implement plip or oddt interactions (check what's already in fragalysis/wonka/oommppaa)
Models - add models to molecule/interactions table
Endpoints - views

reskyner mentioned this issue

Highlight satisfied and unsatisfied 'interactions' for ligands (and/or protein) #196

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reskyner added the Idea label

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