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.

Swimming into peptidomimetic chemical space using pepMMsMIMIC / Floris, Matteo; Masciocchi, J; Fanton, M; Moro, S.. - In: NUCLEIC ACIDS RESEARCH. - ISSN 0305-1048. - 39:(2011), pp. W261-W269. [10.1093/nar/gkr287]

Swimming into peptidomimetic chemical space using pepMMsMIMIC

FLORIS, Matteo
Conceptualization
;
2011-01-01

Abstract

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.
2011
Swimming into peptidomimetic chemical space using pepMMsMIMIC / Floris, Matteo; Masciocchi, J; Fanton, M; Moro, S.. - In: NUCLEIC ACIDS RESEARCH. - ISSN 0305-1048. - 39:(2011), pp. W261-W269. [10.1093/nar/gkr287]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11388/176811
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