Swimming into peptidomimetic chemical space using pepMMsMIMIC

pepMMsMIMIC is a novel web-oriented peptidomi- metic compound virtual screening tool based on a multi-conformers three-dimensional (3D)-similarity search strategy. Key to the development of pepMMsMIMIC has been the creation of a library of 17 million conformers calculated from 3.9 million commercially available chemicals collected in the MMsINCÕ database. Using as input the 3D structure of a peptide bound to a protein, pepMMsMIMIC suggests which chemical structures are able to mimic the protein–protein recognition of this natural peptide using both pharmacophore and shape simi- larity techniques. We hope that the accessibility of pepMMsMIMIC (freely available at http://mms .dsfarm.unipd.it/pepMMsMIMIC) will encourage me- dicinal chemists to de-peptidize protein–protein recognition processes of biological interest, thus increasing the potential of in silico peptidomimetic compound screening of known small molecules to expedite drug development.