MUG '01 -- 15th Daylight User Group Meeting -- 6 - 9 Mar 2001

Templates a la Modal

John Blankley
Pfizer Global Research & Development


We illustrate a particularly useful application of modal fingerprint analysis for analyzing screening hits from HTS experiments. Building on our previous work with modal fingerprints, we have added a third similarity measure, PMOD, to the two we have previously used. Complementing MSIM, the Tanimoto similarity of the modal to a particular compound and MODP, the fraction of common bits present in the modal, PMOD is the fraction of common bits present in a particular compound. These latter two measures are modal equivalents of the "Tversky" assymetric similarity discussed by Bradshaw (MUG97). We have shown previously that a modal search for analogous compounds is best conducted using an ordering in MODP. We now illustrate that a modal search for candidate templates for a compound cluster is best conducted using ordering in PMOD. This type of analysis is easily automatable for use with cluster analysis of HTS results.

Daylight Chemical Information Systems, Inc.