Question

Comparing 2 Small Molecules For Similarity?

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12.1 years ago

Siddnitr1 • 0

Hi everyone,

I want to compare 2 small molecules(e.g 2 alkaloids) to find out the similarity between them. can anyone tell me any available tools/scripts/algorithms to do this comparison?

looking forward to some insights.

small similarity • 4.7k views

ADD COMMENT • link updated 12.1 years ago by Wolf Ihlenfeldt ▴ 150 • written 12.1 years ago by Siddnitr1 • 0

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Related: http://biostar.stackexchange.com/questions/9717/smiles-string-comparison-algorithms, see Egon's answer.

ADD REPLY • link updated 4.4 years ago by Ram 43k • written 12.1 years ago by Neilfws 49k

score 2 · Answer 1 · 2012-03-06

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12.1 years ago

Wolf Ihlenfeldt ▴ 150

Most chemoinformatics toolkits provide this functionality. For a comparison on how to do that with various toolkits, see

http://ctr.wikia.com/wiki/Report_the_similarity_between_two_structures

(also of interest: http://ctr.wikia.com/wiki/Find_the_10_nearest_neighbors_in_a_data_set)

ADD COMMENT • link 12.1 years ago by Wolf Ihlenfeldt ▴ 150

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the toolkits listed are very useful for newcomers to this field

ADD REPLY • link 7.5 years ago by yangwhust • 0