Workflows

SAR by Rgroup decomposition (1)

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This workflow showcases a simple way to use Rgroup decomposition for SAR analysis.Once R-groups are obtained for several sites on the Scaffold, molecular properties like logP, TPSA, number of heavy/hetero-atoms, various kinds of ring counts are calculated.While medicinal chemistry purists may decry calculating properties for fragments/R-groups, correlating these at each site with Ki (or activity) shows up interesting trends.It's immediately apparent if increasing logP at a given site incr...

Created: 2015-09-15

Credits: Insilicoconsulting

Solar Wind properties and plot (1)

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Using HELIO-MDES this workflow provides some properties of the solar wind from an input date and a mission and the plot +/-1 day for context.

Created: 2012-10-25

Credits: David PS

Attributions: MDES simple execution