how to find the most dissimilar molecules

User 1cbb912c5a

06-05-2011 07:39:11


I have one question related to ScreenMD and similarity searching. I would like to know wheather is it possible to use JChem tools to choose, from large molecular database, the most dissimilar molecules. I know how to use screenmd to select the most similar ones but is it  a simple way to reverse selction criteria ? For example in configuration files i used for Tanimoto metric threshold 0.2 and in that situation i get only compounds with Tc coefficient lower than 0.2 but what i should do to get compounds with Tc coefficinet higher than 0.2???


I will be very appreciate for any help


Best regards



ChemAxon efa1591b5a

11-05-2011 09:32:03

Hi Rafal,

you mean most dissimilar form your  query structures, or from each other?