| similarity_search_protocol [message #1402] |
Mon, 20 September 2021 22:09  |
khom
Messages: 9
Registered: April 2018
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Junior Member |
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Dear DW forum,
My goal is to query how similar a small (fewer than 10) set of molecules are to those in a big (about 50,000) pool. I am wondering if the following protocol is sound and efficient. 1) From the chemical structures of the molecules in the big set, calculate the descriptors: FragFp; PathSp; SphereFp; SkelSphere; OrgFunctions; Flexophore, generate similarity chart and neighbor tree for each descriptor and save as file_a. 2) Open the small query list of compounds, select the "Find Similar compounds in file" button, specify file_a as the target file, and save similar compounds found to a new file. Or should I add the new queries to the existing big file, and re-calculate the similarity scores for the entire big(ger) file? Thank you in advance for your inputs.
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