ArticleJournal of chemical information and modeling2013
Rapid scanning structure-activity relationships in combinatorial data sets: identification of activity switches.
Article in Journal of chemical information and modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
8 citing papers in PubMed.
- Improving the SSIR Method: Implementation of an Exhaustive Multilevel Scan for Categorical Variables.International journal of molecular sciences · 2026Article
- Cheminformatics Analysis of the Multitarget Structure-Activity Landscape of Environmental Chemicals Binding to Human Endocrine Receptors.ACS omega · 2023Article
- Synthesis and Evaluation of a Non-Peptide Small-Molecule Drug Conjugate Targeting Integrin αFrontiers in chemistry · 2022Article
- Fast Modeling of Binding Affinities by Means of Superposing Significant Interaction Rules (SSIR) Method.International journal of molecular sciences · 2016Article
- Targeting GTPases in Parkinson's disease: comparison to the historic path of kinase drug discovery and perspectives.Frontiers in molecular neuroscience · 2014Review
- Development of small molecule non-peptide formyl peptide receptor (FPR) ligands and molecular modeling of their recognition.Current medicinal chemistry · 2014Review
- Selective agonists and antagonists of formylpeptide receptors: duplex flow cytometry and mixture-based positional scanning libraries.Molecular pharmacology · 2013Article
- The mathematics of a successful deconvolution: a quantitative assessment of mixture-based combinatorial libraries screened against two formylpeptide receptors.Molecules (Basel, Switzerland) · 2013Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
We present a general approach to describe the structure-activity relationships (SAR) of combinatorial data sets with activity for two biological endpoints with emphasis on the rapid identification of substitutions that have a large impact on activity and selectivity. The approach uses dual-activity difference (DAD) maps that represent a visual and quantitative analysis of all pairwise comparisons of one, two, or more substitutions around a molecular template. Scanning the SAR of data sets using DAD maps allows the visual and quantitative identification of activity switches defined as specific substitutions that have an opposite effect on the activity of the compounds against two targets. The approach also rapidly identifies single- and double-target R-cliffs, i.e., compounds where a single or double substitution around the central scaffold dramatically modifies the activity for one or two targets, respectively. The approach introduced in this report can be applied to any analogue series with two biological activity endpoints. To illustrate the approach, we discuss the SAR of 106 pyrrolidine bis-diketopiperazines tested against two formylpeptide receptors obtained from positional scanning deconvolution methods of mixture-based libraries.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.