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Items tagged with "molecular" (4)

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Groups (1)

Network-member Virtual Atomic and Molecular Data Centre -...

Unique name: vamdc
Created: Friday 02 April 2010 20:06:39 (UTC)

This is a group to share workflows and different experiments between the VAMDC community. VAMDC aims at building an interoperable e-Infrastructure for the exchange of atomic and molecular data. VAMDC is a complex project involving 15 administrative partners representing 24 teams from 6 European Union member states, Serbia, the Russian Federation and Venezuela. It embraces on the one ha...

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Workflows (3)

Workflow Calculate molecular descriptors with OpenT... (1)

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 Queries an OpenTox ontology server for available molecular descriptor, picks one, and calculates the descriptor value for a few molecules.

Created: 2010-10-30 | Last updated: 2010-10-30

Credits: User Egon Willighagen

Workflow Clustering of Molecular Compounds with Bio... (4)

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This workflow downloads an input set of molecular compounds in SMILES format, using Chemspider service. The most frequent molecular fragments are extracted by means of MoSS tool (see http://www.borgelt.net/moss.html) , in order to obtain a set of features for each compound. Then a clustering and a visual exploration of the input dataset is performed by BioDICE service (see http://biolab.pa.icar.cnr.it/biodice.html), implementing Fast Learning Self-Organized Map (FLSOM) algorithm. Finally the ...

Created: 2013-05-29 | Last updated: 2014-01-09

Credits: User Antonino Fiannaca User Massimo La Rosa

Attributions: Workflow Get compound information Workflow Simple search

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Workflow 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: User Insilicoconsulting

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Non-Information Resource URI: https://www.myexperiment.org/tags/1872


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