Question

List Of Molecular Descriptors

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11.3 years ago

quentin.delettre ▴ 440

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

ADD COMMENT • link updated 14 months ago by Ram 43k • written 11.3 years ago by quentin.delettre ▴ 440

score 2 · Answer 1 · 2013-01-23

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11.3 years ago

Neilfws 49k

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

ADD COMMENT • link 11.3 years ago by Neilfws 49k

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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

ADD REPLY • link 11.3 years ago by quentin.delettre ▴ 440

score 1 · Answer 2 · 2013-01-23

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11.3 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.

ADD COMMENT • link 11.3 years ago by wdiwdi ▴ 380

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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.

ADD REPLY • link 11.3 years ago by Flow ★ 1.5k

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

ADD REPLY • link 11.3 years ago by quentin.delettre ▴ 440

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

ADD REPLY • link 11.3 years ago by Flow ★ 1.5k

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you are forgiven :)

ADD REPLY • link 11.3 years ago by quentin.delettre ▴ 440

score 1 · Answer 3 · 2013-01-23

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11.3 years ago

Vladimir Chupakhin ▴ 520

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.

ADD COMMENT • link 11.3 years ago by Vladimir Chupakhin ▴ 520

score 0 · Answer 4 · 2013-01-23

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11.3 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.

ADD COMMENT • link 11.3 years ago by SES 8.6k

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

ADD REPLY • link 11.3 years ago by wdiwdi ▴ 380

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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.