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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)

 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)

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


Workflow SAR by Rgroup decomposition (1)

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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