New features at mcule.com: Diversity selection and SMARTS query filter

Some new features have been activated at mcule.com. Yay!

Here is the result of last few weeks' development: Diversity selection, SMARTS query filter and target upload for Docking (Vina). See the details below with some short videos.

Diversity selection

With this new filter you can select a diverse subset of a molecule collection. Diversity selection can be performed with two chemical fingerprints by using the Tanimoto coefficient as a metric. You can set the maximum similarity (minimum diversity) of the output collection, and the maximum number of output molecules. Monthly limit for Diversity selection is set to 10,000. If you would like to apply this filter to larger collections, contact us!



For a more detailed description of the Diversity selection filter, click here.


SMARTS query filtering

Substructure searching is limited to single, well-defined query molecules. Want to define a more complex query? Use the new SMARTS query filter at mcule.com! You can easily paste your SMARTS queries into the input form (max. 5 SMARTS per filter are allowed currently) and specify whether the output molecules should or should not contain any or all your queries. Note that there is no input molecule limit for the SMARTS query filter! Sounds like a useful filter? Give it a try!



For more information about the SMARTS query filter, click here.

User target upload for Docking (Vina)

Besides the comprehensive 10k database of prepared protein structures, user upload has been enabled for Docking(Vina) filter. You can upload any target structures in mol2, pdb or pdbqt formats. Preparation can be done optionally. You can give additional information, such as name, organism, PDB ID, etc. to any uploaded target file. Uploaded target structures will be available from the “Select target” menu and will be searchable by the given additional information.

Any feedback or questions?