Articles producció científica> Bioquímica i Biotecnologia

Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors

  • Identification data

    Identifier: imarina:5789694
    Authors:
    Ojeda-Montes M, Casanova-Martí À, Gimeno A, Tomás-Hernández S, Cereto-Massagué A, Wolber G, Beltrán-Debón R, Valls C, Mulero M, Pinent M, Pujadas G, Garcia-Vallvé S
    Abstract:
    Aim: Fragment-based drug design or bioisosteric replacement is used to find new actives with low (or no) similarity to existing ones but requires the synthesis of nonexisting compounds to prove their predicted bioactivity. Protein-ligand docking or pharmacophore screening are alternatives but they can become computationally expensive when applied to very large databases such as ZINC. Therefore, fast strategies are necessary to find new leads in such databases. Materials & methods: We designed a computational strategy to find lead molecules with very low (or no) similarity to existing actives and applied it to DPP-IV. Results: The bioactivity assays confirm that this strategy finds new leads for DPP-IV inhibitors. Conclusion: This computational strategy reduces the time of finding new lead molecules.
  • Others:

    Author, as appears in the article.: Ojeda-Montes M, Casanova-Martí À, Gimeno A, Tomás-Hernández S, Cereto-Massagué A, Wolber G, Beltrán-Debón R, Valls C, Mulero M, Pinent M, Pujadas G, Garcia-Vallvé S
    Department: Bioquímica i Biotecnologia
    URV's Author/s: Beltrán Debón, Raúl Alejandro / CASANOVA MARTÍ, ANGELA / Cereto Massagué, Adrián José / Garcia Vallve, Santiago / Mulero Abellán, Miguel / OJEDA MONTES, Mª JOSÉ / Pinent Armengol, Montserrat / Pujadas Anguiano, Gerard / TOMAS HERNÁNDEZ, SARA / Valls Bautista, Cristina
    Keywords: Virtual screening Virtual molecular libraries Molecular fingerprints Expanding chemical space Diversifying molecular scaffolds Dipeptidyl peptidase 4 Cd26 virtual molecular libraries molecular fingerprints expanding chemical space diversifying molecular scaffolds dipeptidyl peptidase 4 cd26
    Abstract: Aim: Fragment-based drug design or bioisosteric replacement is used to find new actives with low (or no) similarity to existing ones but requires the synthesis of nonexisting compounds to prove their predicted bioactivity. Protein-ligand docking or pharmacophore screening are alternatives but they can become computationally expensive when applied to very large databases such as ZINC. Therefore, fast strategies are necessary to find new leads in such databases. Materials & methods: We designed a computational strategy to find lead molecules with very low (or no) similarity to existing actives and applied it to DPP-IV. Results: The bioactivity assays confirm that this strategy finds new leads for DPP-IV inhibitors. Conclusion: This computational strategy reduces the time of finding new lead molecules.
    Thematic Areas: Saúde coletiva Química Pharmacology Odontología Molecular medicine Medicina ii General medicine Farmacia Engenharias iv Enfermagem Drug discovery Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciência da computação Chemistry, medicinal Biotecnología Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 17568919
    Author's mail: adrianjose.cereto@urv.cat cristina.valls@urv.cat miquel.mulero@urv.cat montserrat.pinent@urv.cat santi.garcia-vallve@urv.cat gerard.pujadas@urv.cat raul.beltran@urv.cat
    Author identifier: 0000-0001-5583-5695 0000-0003-3550-5378 0000-0002-0348-7497 0000-0003-2598-8089 0000-0001-9691-1906
    Record's date: 2024-07-27
    Journal volume: 11
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://www.future-science.com/doi/10.4155/fmc-2018-0597
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Future Medicinal Chemistry. 11 (12): 1387-1401
    APA: Ojeda-Montes M, Casanova-Martí À, Gimeno A, Tomás-Hernández S, Cereto-Massagué A, Wolber G, Beltrán-Debón R, Valls C, Mulero M, Pinent M, Pujadas G, G (2019). Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors. Future Medicinal Chemistry, 11(12), 1387-1401. DOI: 10.4155/fmc-2018-0597
    Article's DOI: 10.4155/fmc-2018-0597
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2019
    Publication Type: Journal Publications
  • Keywords:

    Chemistry, Medicinal,Drug Discovery,Molecular Medicine,Pharmacology
    Virtual screening
    Virtual molecular libraries
    Molecular fingerprints
    Expanding chemical space
    Diversifying molecular scaffolds
    Dipeptidyl peptidase 4
    Cd26
    virtual molecular libraries
    molecular fingerprints
    expanding chemical space
    diversifying molecular scaffolds
    dipeptidyl peptidase 4
    cd26
    Saúde coletiva
    Química
    Pharmacology
    Odontología
    Molecular medicine
    Medicina ii
    General medicine
    Farmacia
    Engenharias iv
    Enfermagem
    Drug discovery
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciência da computação
    Chemistry, medicinal
    Biotecnología
    Astronomia / física
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