List Of Molecular Descriptors
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11.2 years ago

I am curious about how many molecular descriptors exists and what are they. Is there a list or something similar available?

chemoinformatics • 4.0k views
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11.2 years ago
Neilfws 49k

Don't know about a comprehensive list but perhaps this resource is useful?

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I visited a link provided on the resource you mentionned, there is a 4885 molecular descriptors : http://www.talete.mi.it/products/dragon_molecular_descriptor_list.pdf

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11.2 years ago
wdiwdi ▴ 380

There are thousands, if not tens of thousands, which have been published. Look into any JCICS issue from the 80's and you will find again a paper, or two, or more, by the "usual suspects" inventing another 50 new graph-based descriptors by squaring one of the parameters used in the previous publication (and listing some values for saturated hydrocarbons as the only covered structure class).

My advice: Use any of the standard packages (Dragon, Mold2, etc., or the appropriate component from any larger modeling package) and you are set. You won't get better results by adding another 1000 highly correlated descriptors.

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Yes, I agree completely. The question could be "what is the minimal number of useful descriptors". Sure there are papers about this. And also which other useful descriptors have not been used yet.

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I just wanted to estimate the number of molecular descriptors. Not the most used or something else.

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oh, then excuse me, my sir, I beg you pardon

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you are forgiven :)

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11.2 years ago

I definitely recommend book Molecular Descriptors for Chemoinformatics by Roberto Todeschini. It became handbook for molecular descriptors - you will find description, reference and mathematical explanation of descriptor.

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11.2 years ago
SES 8.6k

I would suggest looking at ChEBI, but you may also want to look at the list of databases maintained/assembled by the cheminformatics team at EBI. They also have some neat exploratory tools, like plugins for Cytoscape, and many other tools so you might want to search through the related pages at EBI.

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How is this answer related to the question? AFAIK, ChEBI does not offer any precomputed molecular descriptor sets.

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I don't know if there are precomputed sets that they maintain but it should be feasible to find a descriptor from their IDs, all of which have mappings to other databases.

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Not related to the question. I wasn't asking for databases or related tools.

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