Whilst the MOE database is excellent for keeping track of the chemical information it is perhaps not ideal for cataloging and exploring the associated information that is provided in the multiple spreadsheets available in the supplementary information. I’ve created a FileMaker Pro database that you can download that lets you explore the information. If anyone would like a copy please email.
The image below shows the details for a single record, moving from left to right. The first section contains compound ID, suppliers and literature references and a link to eMolecules. The checkbox highlighted in purple allows you to mark interesting records, clicking the “Get” button displays only those records that you have checked. A useful way to keep track of compounds. Next we have the structure, biological data and then clustering results.
Clicking on the question mark (if present) highlighted by the red box opens another window giving details of the literature information and a link to Pubmed.
Clicking on the “Chemical cluster Nr” button finds all the compounds in that cluster as shown below.
Clicking on the “GraphFrameCluster” button finds all the compounds in that cluster as shown below. This shows structures with similar polycyclic ring systems. These first two clustering results were kindly provided by the Glaxo group and thus only cover a sub-set of the records.
The remaining three clustering options use all records. Clicking on the “MaccsCLUSTER” button finds all the compounds in that cluster as shown below and you get similar results for the 3PP_CLUSTER button.
Clicking on the “mcs_cluster” finds over 1800 compounds and browsing through there are some interesting structures. I’ve selected (by clicking the checkbox) a handful of structures. The first thing to note is that these structures come from a range of different clusters as determined by the other clustering techniques, they are made up of compounds from both publications, and they offer some initial ideas SAR to explore. The fact they are all from different clusters gives additional avenues to explore.
The database also includes all the usual calculated physicochemical information (shown below) so the results of searches can be filtered to remove any high logD or MWt compounds.
First Page
Cluster Analysis
Using the Filemaker Pro Database