FieldScreen

a powerful new virtual screening system

FieldScreen™ is a powerful ligand-based virtual screening technology using molecular field similarity. Hit-finding can be a laborious process for companies in early stage drug discovery, but FieldScreen™ can accomplish the task in a fraction of the time it usually takes to find a set of hits to develop. What makes FieldScreen™ unique is that this hit finding process is accomplished by an analysis of the molecular field around the compound and not the molecular structure itself. Therefore there is a high probability of finding new chemotypes which are structurally distinct from the query molecule.

FieldScreen™ requires an active ligand in its bioactive conformation (the "field template") as input query and a database of compounds to search that has been conformationally explored and each conformation has been converted to field format. It will search the database to find compounds with the same field as the query molecule and hence the same predicted biological function.

FieldScreen screenshot

The search is undertaken in 3 stages of increasing refinement and each compound in the database receives a more accurate similarity score at each stage:

  1. A fast FieldPrint™ search on the whole database to remove no-hopers
  2. A clique search on the highest scoring ~50% of the database to find good molecular overlays
  3. A simplex search to refine the results from the most similar ~5% of the database following the clique search

The top scoring compounds can then be selected for screening.

Studies on real client data have demonstrated its ability to find completely novel hits from screening just a few hundred compounds rather than hundreds of thousands. Successful collaborations have replaced peptide with non-peptide and steroid with non-steroid leads, as well as finding novel leads starting from known "drug-like" molecules.

FieldScreen™ has an easy to use web GUI front-end. However, it can be readily customized by expert users to run and analyse searches automatically via the Linux command line.

For more information on our software, or to arrange an evaluation, please contact Dr Sally Rose (s.rose@cresset-bmd.com)