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Software . 2021
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Software . 2021
License: CC BY
Data sources: Datacite
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License: CC BY
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Docking post-processing: Interaction frequency among multiple-cluster conformers

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 09 Sep 2021Publisher:Zenodo
Authors: Peña-Varas, Carlos; Ramírez, David;

doi: 10.5281/zenodo.5498073 , 10.5281/zenodo.5498074

Docking post-processing: Interaction frequency among multiple-cluster conformers

Abstract

KMNIME workflow to analyze the frequency of receptor-ligand interactions on a set of poses from different clusters. We use scripts included on Schrödinger Suit (v.2020-3) to calculate the interactions on every pose and a in-house functional workflow built on Knime to get the frequency of interactions on each cluster and then sum the total.

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Keywords

molecular Docking, KNIME, Cluster of conformers, Docking post-process

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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