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Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Methods+Mol+Biol 2017 ; 1647 (ä): 221-36 Nephropedia Template TP
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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): 221-36 PMID28809006show 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.