The REAL Space Search Tool is an add-on to StarDrop which searches the Enamine REAL space for compounds that are similar to a query structure of interest. The Enamine REAL space (https://enamine.net/library-synthesis/real-compounds) is a chemical space that currently contains over 11 billion virtual compounds. The chemical space is based on Enamine’s validated synthesis protocols and building blocks, so if you find compounds you like they can be quickly synthesised with a success rate of over 85%. Once you’ve identified compounds of interest, you can easily send the required information to Enamine to request a quote, directly from StarDrop. This tool is analogous to BioSolveIT’s REAL Space Navigator (www.biosolveit.de/REALSpaceNavigator/) and uses their FTrees technology to quickly search the enormous REAL space. You can find more information on FTrees at www.biosolveit.de/FTrees/.

This script provides an extension to StarDrop that enables you to search the REAL space directly from StarDrop, returning the data pre-formatted and ready to analyse within StarDrop. For example, you can use this to

• Investigate the chemical space local to your compound
• Find structurally novel leads with improved properties or avoid patent-protected space

ChEMBL is probably the foremost manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs. This script enables you to search ChEMBL directly from StarDrop, returning the data pre-formatted and ready to use for tasks such as:

• Identifying potential off-target activities for your compounds
• Understanding SAR around your compounds or targets
• Building QSAR models to make predictions for new compounds

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

This script enables you to access ICSYNTH light to evaluate possible synthetic pathways for new molecules designed in StarDrop’s interactive designer or Nova module. ICSYNTH light uses a transform-based approach to generate synthesis pathways for target molecules, even if these are novel and/or unpublished. This script will display the possible synthetic pathways in a web browser.

To learn more about this plug-in watch our joint Webinar with InfoChem.

The installer files are provided in the following pages...

This script enables you to search the EnamineStore, a database of their commercially available compounds. This will return details about the availability of specific compounds and find those that are structurally similar to your most interesting hits and leads or contain relevant substructures.

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

This script was developed by Travis Hesketh as part of an undergraduate industrial placement. It explores combinations of assay data for the same target within ChHEMBL to identify those assays that are most likely to result in a high quality training set of consistent data.

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...

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...

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...

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.

_{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...

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...

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...

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...

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.

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...

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...

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...

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...