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10.1007/978-1-4939-7201-2_15

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suck abstract from ncbi


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pmid28809006
      Methods+Mol+Biol 2017 ; 1647 (ä): 221-236
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  • Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows #MMPMID28809006
  • Goncearenco A ; Li M ; Simonetti FL ; Shoemaker BA ; Panchenko AR
  • Methods Mol Biol 2017[]; 1647 (ä): 221-236 PMID28809006 show ga
  • We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot spots, incorporating chemical similarity and bioactivity data, and sampling similar binding sites from homologous protein complexes. We demonstrate how to combine existing interdisciplinary resources with examples of semi-automated workflows. Finally, we discuss several major problems, including the occurrence of drug-resistant mutations, drug promiscuity, and the design of dual-effect inhibitors.
  • |*Drug Design [MESH]
  • |*Molecular Targeted Therapy [MESH]
  • |*Protein Interaction Mapping [MESH]
  • |Antineoplastic Agents/chemistry/*pharmacology [MESH]
  • |Binding Sites [MESH]
  • |Computer Simulation [MESH]
  • |Drug Resistance, Neoplasm [MESH]
  • |Humans [MESH]
  • |Models, Molecular [MESH]
  • |Protein Binding [MESH]
  • |Protein Conformation [MESH]
  • |Proteins/*chemistry [MESH]
  • |Proto-Oncogene Proteins c-mdm2/chemistry/metabolism [MESH]
  • |Tumor Suppressor Protein p53/chemistry/metabolism [MESH]


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