ArticleJournal of computer-aided molecular design2009
Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands.
Article in Journal of computer-aided molecular design, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Cytotoxic Potential ofCurrent issues in molecular biology · 2022Article
- L-type prostaglandin D synthase regulates the trafficking of the PGDThe Journal of biological chemistry · 2019Article
- Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.Journal of computer-aided molecular design · 2019Article
- An unbiased method to build benchmarking sets for ligand-based virtual screening and its application to GPCRs.Journal of chemical information and modeling · 2014Article
- Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.Computational and structural biotechnology journal · 2013Review
- Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists.Journal of computer-aided molecular design · 2012Article
- Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists.ACS medicinal chemistry letters · 2012Article
- Predicting the biological activities through QSAR analysis and docking-based scoring.Methods in molecular biology (Clifton, N.J.) · 2012Article
- Computational ligand-based rational design: Role of conformational sampling and force fields in model development.MedChemComm · 2011Article
- Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the beta(2)-adrenergic receptor.Journal of computational chemistry · 2010Article
- Medicinal chemistry of the A3 adenosine receptor: agonists, antagonists, and receptor engineering.Handbook of experimental pharmacology · 2009Review
- Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models.Journal of chemical information and modeling · 2009Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Accurate in silico models for the quantitative prediction of the activity of G protein-coupled receptor (GPCR) ligands would greatly facilitate the process of drug discovery and development. Several methodologies have been developed based on the properties of the ligands, the direct study of the receptor-ligand interactions, or a combination of both approaches. Ligand-based three-dimensional quantitative structure-activity relationships (3D-QSAR) techniques, not requiring knowledge of the receptor structure, have been historically the first to be applied to the prediction of the activity of GPCR ligands. They are generally endowed with robustness and good ranking ability; however they are highly dependent on training sets. Structure-based techniques generally do not provide the level of accuracy necessary to yield meaningful rankings when applied to GPCR homology models. However, they are essentially independent from training sets and have a sufficient level of accuracy to allow an effective discrimination between binders and nonbinders, thus qualifying as viable lead discovery tools. The combination of ligand and structure-based methodologies in the form of receptor-based 3D-QSAR and ligand and structure-based consensus models results in robust and accurate quantitative predictions. The contribution of the structure-based component to these combined approaches is expected to become more substantial and effective in the future, as more sophisticated scoring functions are developed and more detailed structural information on GPCRs is gathered.
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