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Article

Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.

Journal of chemical information and modeling - 1 Sept 2008

Sadiq S Kashif, Wright David, Watson Simon J, Zasada Stefan J, Stoica Ileana, Coveney Peter V

Abstract excerpt

The successful application of high throughput molecular simulations to determine biochemical properties would be of great importance to the biomedical community if such simulations could be turned around in a clinically relevant timescale. An important example is the determination of antiretroviral inhibitor efficacy against varying strains of HIV through calculation of drug-protein binding affinities. We...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 18710212
DOI: 10.1021/ci8000937

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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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