title: Swimming into peptidomimetic chemical space using pepMMsMIMIC.
abstract: 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.
authors.affiliation: CRS4-Bioinformatics Laboratory, Parco Sardegna Ricerche, Pula (CA) 09010, Italy.
authors.forename: Matteo
authors.initials: M
authors.lastname: Floris
authors.forename: Joel
authors.initials: J
authors.lastname: Masciocchi
authors.forename: Marco
authors.initials: M
authors.lastname: Fanton
authors.forename: Stefano
authors.initials: S
authors.lastname: Moro
mesh_terms: D040761:Biomimetic Materials / Q000737:chemistry*; D015195:Drug Design; D020407:Internet; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D012984:Software
chemical_list: D010455:Peptides