info:eu-repo/semantics/publishedVersion
Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
Fecha
2017Registro en:
Goncearenco, Alexander; Li, Minghui; Simonetti, Franco Lucio; Shoemaker, Benjamin A; Panchenko, Anna R; Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows; Humana Press; 1647; 2017; 221-236
978-1-4939-7200-5
CONICET Digital
CONICET
Autor
Goncearenco, Alexander
Li, Minghui
Simonetti, Franco Lucio
Shoemaker, Benjamin A
Panchenko, Anna R
Resumen
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.