Swimming into peptidomimetic chemical space using pepMMsMIMIC

pepMMsMIMIC is a novel web-oriented peptidomimetic 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 MMsINC® 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 similarity techniques. We hope that the accessibility of pepMMsMIMIC (freely available at http://mms.dsfarm.unipd.it/pepMMsMIMIC) will encourage medicinal 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.

@Article{FFMM11,
  author       = {Floris, M. and Fanton, M. and Masciocchi, J. and Moro, S.},
  title        = {Swimming into peptidomimetic chemical space using pepMMsMIMIC},
  journal      = {Nucleic Acid Research Database Issue},
  year         = {2011},
  keywords     = {peptidomimetics, drug design},
  doi          = {10.1093/nar/gkr287},
  url          = {https://publications.crs4.it/pubdocs/2011/FFMM11},
}