1D Similarity Searching

User a83787b4e1

19-07-2011 22:53:17


I am trying to make a database of compounds that are structurally dissimilar to my compound of interest but shares the same physical properties such as MW, logP, # rotatable bonds, etc.

I had no problem using compr to fish out those structurally dissimilar compounds.

Does IJChem have a feature to sort the compounds by weighting various physical properties? For example, I would put weight of 4 for logP, #rotable bonds, MW, and # HBD/HBA, and weights of 1 for number of amine groups and guanidine groups as such properties are less important for me.


ChemAxon e189db4705

21-07-2011 00:52:11

I think it is possible to use chemical terms field for this. The formula can be a function which takes MW, logP, etc as parameters and give one decimal number as evaluation. Weight of each parameter can be given by exact formula.

As chemical terms fields are based on real database columns you can then sort data by this field.

Let us know if this is not answering your question.