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ScienceCloud Access from StarDrop

Wednesday, 07 September 2016 00:00
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Chris Leeding

This script provides the ability to connect directly to ScienceCloud, download data from libraries of your choice and return the results directly into StarDrop.

The installer file and instructions for how to install and use the script are provided in the following pages...

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eMolecules Plug-in for StarDrop

Wednesday, 07 September 2016 00:00
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Alex Elliott

This script enables you to search the commercial compound vendor lists aggregated by eMolecules. This allows searching of compounds from multiple suppliers and returns details about the available compounds.

Take a look at this short movie to see how it works...

To hear the narration, please increase your speaker volume.

The installer file and instructions for how to install and use the script are provided in the following pages...

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MolPort Plug-in for StarDrop

Wednesday, 07 September 2016 00:00
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Alex Elliott

This script enables you to search the commercial compound vendor lists aggregated by MolPort. This allows searching of compounds from multiple suppliers and returns details about the available compounds.

Take a look at this short movie to see how it works...

To hear the narration, please increase your speaker volume.

The installer file and instructions for how to install and use the script are provided in the following pages...

Register to read more...

CDD Vault Access from StarDrop

Wednesday, 07 September 2016 00:00
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Chris Leeding

This script provides the ability to connect directly to CDD Vault, run saved searches against projects of your choice and return the results directly into StarDrop.

Take a look at this short movie to see how it works...

To hear the narration, please increase your speaker volume.

The installer file and instructions for how to install and use the script are provided in the following pages...

Register to read more...

Find Similar Compounds in PubChem, ChEMBL or the PDB

Wednesday, 07 September 2016 00:00
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James Chisholm

This script provides the ability to search PubChem, ChEMBL or the PDB for similar compounds.

The installer file and instructions for how to install and use the script are provided in the following pages...

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Ligand Efficiency

Friday, 09 October 2009 13:33
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Ed Champness

This script provides a method for calculating Ligand Efficiency; a simple metric for assessing whether a ligand derives its potency from having an optimal fit with the protein target or simply by virtue of making many contacts.

The installer file and instructions for how to install and use the script are provided in the following pages...

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Lipophilicity Efficiency

Tuesday, 23 November 2010 00:00
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Ed Champness

This script provides a method for calculating Lipophilicity Efficiency; a simple metric for considering how much of the ligand's ability to bind is due to high lipophilicity, thus introducing additional risk of poor permeability or high clearance.

The installer file and instructions for how to install and use the script are provided in the following pages...

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PAINS Filters

Friday, 10 May 2013 19:45
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Matt Segall

Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from screening collections [J. Med. Chem. 2010 53(7) pp. 2719-2740]. These define functional groups that are known to cause problems due to reactivity, poor development potential or known toxicity and have been widely adopted. You can download these filters as SMARTS for use within StarDrop here.

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InChI Keys

Tuesday, 30 July 2013 00:00
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James Chisholm

This script provides a method for generating InChI Keys (where possible) from the structures in a data set using the web services provided by the NCI/CADD group at the National Institutes of Health.

The installer file and instructions for how to install and use the script are provided in the following pages...

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IUPAC Names

Tuesday, 30 July 2013 00:00
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James Chisholm

This script provides a method for generating IUPAC names (where possible) from the structures in a data set using the web services provided by the NCI/CADD group at the National Institutes of Health.

The installer file and instructions for how to install and use the script are provided in the following pages...

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AtlasCBS

Tuesday, 30 July 2013 00:00
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Celerino Abad-Zapatero

This AtlasCBS script, created by Dr Cele Abad-Zapatero of the University of Illinois at Chicago and Alvaro Cortes from the University of Alcala de Henares (Madrid), enables you to explore chemico-biological space using Ligand Efficiency Indices (LEIs) as variables. This unique set of variables enables you to create graphical representations of the content of databases that contain affinity data (SAR databases such as PDBBind, BindingDB) in a map-like environment with different variables and scales. This provides you with two-dimensional charts where the angular coordinate is related to the chemical composition of the ligand(s) and the radial coordinate is related to affinity of the ligand(s) towards the specific target(s).

The installer file and instructions for how to install and use the script are provided in the following pages...

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Export to Excel

Friday, 09 October 2009 13:34
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Chris Leeding

The Export to Excel script provides a quick and easy way to transfer the contents of a data set straight into Microsoft Excel. The necessary files and instructions for how to install and use the script are provided in the following pages...

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