EMD uses mathematical constructs known as Virtual Receptors (VR’s) to build mimics
of biological receptors by extracting information from a small set of active and inactive
molecules (ligands). This process is used to identify and quantify the minimal structural
requirements for activity. It is therefore a ligand-based rather than receptor-based
discovery technology and can be applied even when no structural information about the
biological receptor is available.
The comprehensive models used to describe binding between receptors and molecules
simultaneously consider the contribution of shape and surface properties, including the
effects of water solvation. Failure to adequately account for the role of water has been a
serious limitation for the success of other classical computational approaches.
The information gathered during the construction of VR’s is then passed on to a
Molecular Assembler where it is used as the basis for the design of new chemical
structures. The assembler builds molecules 'de novo' using the rules of chemistry and is
therefore not limited to known classes of compounds. In addition, the technical staff has
customized and integrated commercially available software into a post-design process to
evaluate the designed products.
