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Kalash L, Val C, Azuaje J, et al. Computer-aided design of multi-target ligands at A. J Cheminform. 2017;9(1):67doi: 10.1186/s13321-017-0249-4.
Kalash, L., Val, C., Azuaje, J., Loza, M. I., Svensson, F., Zoufir, A., Mervin, L., Ladds, G., Brea, J., Glen, R., Sotelo, E., & Bender, A. (2017). Computer-aided design of multi-target ligands at A. Journal of cheminformatics, 9(1), 67. https://doi.org/10.1186/s13321-017-0249-4
Kalash, Leen, et al. "Computer-aided design of multi-target ligands at A." Journal of cheminformatics vol. 9,1 (2017): 67. doi: https://doi.org/10.1186/s13321-017-0249-4
Kalash L, Val C, Azuaje J, Loza MI, Svensson F, Zoufir A, Mervin L, Ladds G, Brea J, Glen R, Sotelo E, Bender A. Computer-aided design of multi-target ligands at A. J Cheminform. 2017 Dec 30;9(1):67. doi: 10.1186/s13321-017-0249-4. PMID: 29290010; PMCID: PMC5748027.
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J Cheminform. 2017 Dec 30;9(1):67. doi: 10.1186/s13321-017-0249-4.

Computer-aided design of multi-target ligands at A.

Journal of cheminformatics

Leen Kalash, Cristina Val, Jhonny Azuaje, María I Loza, Fredrik Svensson, Azedine Zoufir, Lewis Mervin, Graham Ladds, José Brea, Robert Glen, Eddy Sotelo, Andreas Bender

Affiliations

  1. Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB21EW, UK.
  2. Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, 15782, Santiago de Compostela, Spain.
  3. Center for Research in Molecular Medicine and Chronic Diseases (CIMUS), University of Santiago de Compostela, 15782, Santiago de Compostela, Spain.
  4. IOTA Pharmaceuticals Ltd, St Johns Innovation Centre, Cowley Road, Cambridge, CB40WS, UK.
  5. Discovery Sciences, AstraZeneca R&D, Cambridge Science Park, Cambridge, UK.
  6. Department of Pharmacology, University of Cambridge, Tennis Court Road, Cambridge, CB21QJ, UK.
  7. Division of Computational and Systems Medicine, Department of Surgery and Cancer, Imperial College London, London, UK.
  8. Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, 15782, Santiago de Compostela, Spain. [email protected].
  9. Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB21EW, UK. [email protected].

PMID: 29290010 PMCID: PMC5748027 DOI: 10.1186/s13321-017-0249-4

Abstract

Compounds designed to display polypharmacology may have utility in treating complex diseases, where activity at multiple targets is required to produce a clinical effect. In particular, suitable compounds may be useful in treating neurodegenerative diseases by promoting neuronal survival in a synergistic manner via their multi-target activity at the adenosine A

Keywords: Adenosine receptor ligands; Docking; Drug design; Multi-target ligands; PDE10A inhibitors; QSAR; Target prediction

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