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Volume 5 Supplement 1

8th German Conference on Chemoinformatics: 26 CIC-Workshop

Targeting protein dynamics in drug design

Journal of Cheminformatics volume 5, Article number: O1 (2013) Cite this article

The dynamic nature of protein structures provides challenges and opportunities for ligand design. I will first discuss some of the different ways in which protein dynamics can be targeted, giving examples from our experience in the design of inhibitors of thymidylate synthase [1–3]. I will then describe the development of a computational toolbox (TRAPP: TRAnsient Pockets in Proteins) to identify and visualize transient pockets in proteins that may be exploited in ligand design.

References

  1. Ferrari S, Costi MP, Wade RC: Inhibitor specificity via protein dynamics: Insights from design of antibacterial agents targeted against thymidylate synthase. Chem & Biol. 2003, 10: 1183-1193. 10.1016/j.chembiol.2003.11.012.

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  2. Salo-Ahen OMH, Wade RC: The Active-Inactive Transition of Human Thymidylate Synthase: Targeted Molecular Dynamics Simulations. Proteins: Struct, Funct, Bioinf. 2011, 79: 2886-2899. 10.1002/prot.23123.

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  3. Cardinale D, Guaitolia G, Tondi D, Luciani R, Henrich S, Salo-Ahen OMH, Ferrari S, Marverti G, Guerrieri D, Ligabue A, Frassineti C, Pozzi C, Mangani S, Fessas D, Guerrini R, Ponterini G, Wade R, Costi MP: Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase. Proc Natl Acad Sci USA. 2011, 108: 13889-13890. E542-E549

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Authors and Affiliations

  1. Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Germany

    Rebecca C Wade

  2. Center for Molecular Biology (ZMBH), Heidelberg University, Heidelberg, Germany

    Rebecca C Wade

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  1. Rebecca C Wade
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Correspondence to Rebecca C Wade.

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Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Wade, R.C. Targeting protein dynamics in drug design. J Cheminform 5 (Suppl 1), O1 (2013). https://doi.org/10.1186/1758-2946-5-S1-O1

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  • DOI: https://doi.org/10.1186/1758-2946-5-S1-O1

Keywords

  • Target Protein
  • Dynamic Nature
  • Drug Design
  • Protein Dynamic
  • Ligand Design

Journal of Cheminformatics

ISSN: 1758-2946

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