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Villoutreix BO, Kuenemann MA, Poyet JL, et al. Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology. Mol Inform. 2014;33(6):414-437doi: 10.1002/minf.201400040.
Villoutreix, B. O., Kuenemann, M. A., Poyet, J. L., Bruzzoni-Giovanelli, H., Labbé, C., Lagorce, D., Sperandio, O., & Miteva, M. A. (2014). Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology. Molecular informatics, 33(6), 414-437. https://doi.org/10.1002/minf.201400040
Villoutreix, Bruno O, et al. "Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology." Molecular informatics vol. 33,6 (2014): 414-437. doi: https://doi.org/10.1002/minf.201400040
Villoutreix BO, Kuenemann MA, Poyet JL, Bruzzoni-Giovanelli H, Labbé C, Lagorce D, Sperandio O, Miteva MA. Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology. Mol Inform. 2014 Jun;33(6):414-437. doi: 10.1002/minf.201400040. Epub 2014 Jun 02. PMID: 25254076; PMCID: PMC4160817.
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Mol Inform. 2014 Jun;33(6):414-437. doi: 10.1002/minf.201400040. Epub 2014 Jun 02.

Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology.

Molecular informatics

Bruno O Villoutreix, Melaine A Kuenemann, Jean-Luc Poyet, Heriberto Bruzzoni-Giovanelli, Céline Labbé, David Lagorce, Olivier Sperandio, Maria A Miteva

Affiliations

  1. Université Paris Diderot, Sorbonne Paris Cité UMRS 973 Inserm, Paris 75013, France ; Inserm, U973, Paris 75013 France ; CDithem, Faculté de Pharmacie, 1 rue du Prof Laguesse 59000 Lille, France.
  2. Université Paris Diderot, Sorbonne Paris Cité UMRS 973 Inserm, Paris 75013, France ; Inserm, U973, Paris 75013 France.
  3. Université Paris Diderot, Sorbonne Paris Cité UMRS 973 Inserm, Paris 75013, France ; Inserm, U973, Paris 75013 France ; IUH, Hôpital Saint-Louis Paris, France ; CDithem, Faculté de Pharmacie, 1 rue du Prof Laguesse 59000 Lille, France.
  4. Université Paris Diderot, Sorbonne Paris Cité UMRS 973 Inserm, Paris 75013, France ; Inserm, U973, Paris 75013 France ; CIC, Clinical investigation center, Hôpital Saint-Louis Paris, France.

PMID: 25254076 PMCID: PMC4160817 DOI: 10.1002/minf.201400040

Abstract

[Formula: see text] Fundamental processes in living cells are largely controlled by macromolecular interactions and among them, protein-protein interactions (PPIs) have a critical role while their dysregulations can contribute to the pathogenesis of numerous diseases. Although PPIs were considered as attractive pharmaceutical targets already some years ago, they have been thus far largely unexploited for therapeutic interventions with low molecular weight compounds. Several limiting factors, from technological hurdles to conceptual barriers, are known, which, taken together, explain why research in this area has been relatively slow. However, this last decade, the scientific community has challenged the dogma and became more enthusiastic about the modulation of PPIs with small drug-like molecules. In fact, several success stories were reported both, at the preclinical and clinical stages. In this review article, written for the 2014 International Summer School in Chemoinformatics (Strasbourg, France), we discuss in silico tools (essentially post 2012) and databases that can assist the design of low molecular weight PPI modulators (these tools can be found at www.vls3d.com). We first introduce the field of protein-protein interaction research, discuss key challenges and comment recently reported in silico packages, protocols and databases dedicated to PPIs. Then, we illustrate how in silico methods can be used and combined with experimental work to identify PPI modulators.

Keywords: Drug discovery; Drug-like molecules; In silico methods; PPI network; Protein–protein interaction modulators

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