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

  • Datos identificativos

    Identificador: imarina:5789694
    Autores:
    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
    Resumen:
    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.
  • Otros:

    Autor según el artículo: 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
    Departamento: Bioquímica i Biotecnologia
    Autor/es de la URV: 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
    Palabras clave: 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
    Resumen: 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.
    Áreas temáticas: 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
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 17568919
    Direcció de correo del autor: 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
    Identificador del autor: 0000-0001-5583-5695 0000-0003-3550-5378 0000-0002-0348-7497 0000-0003-2598-8089 0000-0001-9691-1906
    Fecha de alta del registro: 2024-07-27
    Volumen de revista: 11
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://www.future-science.com/doi/10.4155/fmc-2018-0597
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Future Medicinal Chemistry. 11 (12): 1387-1401
    Referencia de l'ítem segons les normes 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
    DOI del artículo: 10.4155/fmc-2018-0597
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2019
    Tipo de publicación: Journal Publications
  • Palabras clave:

    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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