Fieldscreen, launched by Cresset Biomolecular Discovery, accomplishes rapid candidate selection based on molecular fields derived from the underlying proprietary molecular mechanics force field, XED, of druglike compounds.
The FieldScreen technology is unique in that hit selection is accomplished by an analysis of the molecular field around the compound and not the molecular structure itself. The process of searching through in-house and commercially available compound libraries to select compound arrays with diverse structures but same biological function can be a laborious process for companies in early stage drug development.
The technology can investigate why two structurally different drug molecules can have the same therapeutic effect. If these two compounds bind to the same region of a protein, their 'outer skins' must be similar despite their structural differences.
This approach was originally developed to improve the handling of pi-pi stacking in aromatic systems and has been used and validated for the prediction of biological function in druglike compounds for over ten years.
The technology works by analysing and displaying electrostatic, steric and hydrophobic fields around molecules and identifying key binding regions. This can then be used to hypothesise the bound conformation of a ligand in the absence of an X-ray structure.
The method has been widely validated against GPCR targets where the lack of an X-ray structure of the target severely limits the computational methods (e.g. docking) that can be used effectively to find new hits. Currently over 40 per cent of current drug targets are GPCRs.
Dr Andy Vinter, Cresset's founder, commented: "We have had a lot of interest and three major pharmaceutical companies are evaluating the software."
Cresset's FieldScreen is the first validated field analysis software application for candidate selection. The software has already demonstrated its ability to find completely novel hits from screening just a few hundred compounds rather than hundreds of thousands.
Successful collaborations have replaced peptides with non-peptide and steroid with non-steroid leads, as well as finding novel leads starting from known "drug-like" molecules.
The technology claims to have significant cost benefits with fewer compounds from hit to candidate drug, lower attrition rate and a reduction of costs and delays of high throughput screening (HTS).