ArticleACS medicinal chemistry letters2011
Homology Model Versus X-ray Structure in Receptor-based Drug Design: A Retrospective Analysis with the Dopamine D3 Receptor.
Article in ACS medicinal chemistry letters, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Antiviral activities and applications of ribosomally synthesized and post-translationally modified peptides (RiPPs).Cellular and molecular life sciences : CMLS · 2021Review
- The New Coronavirus (SARS-CoV-2): A Comprehensive Review on Immunity and the Application of Bioinformatics and Molecular Modeling to the Discovery of Potential Anti-SARS-CoV-2 Agents.Molecules (Basel, Switzerland) · 2020Review
- Understanding the Contribution of Individual Amino Acid Residues in the Binding of Psychoactive Substances to Monoamine Transporters.ACS omega · 2020Article
- A Review on Applications of Computational Methods in Drug Screening and Design.Molecules (Basel, Switzerland) · 2020Review
- Illustrating and homology modeling the proteins of the Zika virus.F1000Research · 2016Article
- Beyond small-molecule SAR: using the dopamine D3 receptor crystal structure to guide drug design.Advances in pharmacology (San Diego, Calif.) · 2014Review
Corrections and comments
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Authors and funding
8 authors.
Funding
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Abstract
Structure-based design methods commonly used in medicinal chemistry rely on a three-dimensional representation of the receptor. However, few crystal structures are solved in comparison with the huge number of pharmaceutical targets. This often renders homology models the only information available. It is particularly true for G protein-coupled receptors (GPCRs), one of the most important targets for approved medicines and current drug discovery projects. However, very few studies have tested their validity in comparison with corresponding crystal structures, especially in a lead optimization perspective. The recent solving of dopamine D3 receptor crystal structure allowed us to assess our historical homology model. We performed a statistical analysis, by docking our in-house lead optimization library of 1500 molecules. We demonstrate here that the refined homology model suits at least as well as the X-ray structure. It is concluded that when the crystal structure of a given GPCR is not available, homology modeling can be an excellent surrogate to support drug discovery efforts.
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