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Article

Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach.

Molecular bioSystems - 21 Jun 2016

Langella Emma, Calce Enrica, Saviano Michele, De Luca Stefania

Abstract excerpt

The structural investigation of the ligand/target interactions represents a challenging task in the field of drug discovery or lead compound optimization. In the present study, a computational approach allowed the identification of the binding site of A9 peptide, within a synthetic model of HER2 receptor (HER2-DIVMP). To this aim, molecular docking calculations and molecular dynamics simulations were employed,...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 27113673
DOI: 10.1039/c6mb00158k

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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