ReviewMethods in molecular biology (Clifton, N.J.)2013
On exploring structure-activity relationships.
Review in Methods in molecular biology (Clifton, N.J.), 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 72 papers, 1 of them a synthesis that pooled it.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
72 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Hydrazones as Potential Antimelanoma Prototypes: A Systematic and Patent Review.Anti-cancer agents in medicinal chemistry · 2026Pooled it
- The arginine-phenylalanine-amide neuropeptide receptor family: Physiological effects, drug development, and structural insights.Neural regeneration research · 2026Article
- AI/ML-based computational models for toxicity prediction.Environmental science and pollution research international · 2026Review
- Atomic-level protein-ligand recognition with PBCNet2.0 for probe discovery.Nature chemical biology · 2026Article
- The Synthesis of Tertiary Alkylamines from Alkyl-Substituted Alkenes Using Amine Umpolung Strategy.Journal of the American Chemical Society · 2026Article
- Natural and Synthetic Peptides as Alternatives to Antibiotics in Intestinal Infections-A Review.Antibiotics (Basel, Switzerland) · 2026Review
- Analytical Insights into Biologically Active Substances Using Mass Spectrometric Techniques.Advances in experimental medicine and biology · 2026Review
- A phenotypicHuman reproduction open · 2026Article
- Determination of the Lethal Concentrations of Two Phenolic Acid Derivatives Originated From the Edible Red Marine Macroalga (Food science & nutrition · 2026Article
- Article
- Digital Alchemy: The Rise of Machine and Deep Learning in Small-Molecule Drug Discovery.International journal of molecular sciences · 2025Review
- Review
- Target Engagement Assays in Early Drug Discovery.Journal of medicinal chemistry · 2025Review
- Understanding the HIV-CA protein and the ligands that bind at the N-terminal domain (NTD) - C-terminal domain (CTD) interface.RSC medicinal chemistry · 2025Review
- An approach to characterize mechanisms of action of anti-amyloidogenic compounds in vitro and in situ.NPJ Parkinson's disease · 2025Article
- Rational Method for Structural Simplification as Key Step in Hit Discovery: The Case of FGFR2 and IGF1R Dual Inhibitors.International journal of molecular sciences · 2025Article
- Quinoline Quest: Kynurenic Acid Strategies for Next-Generation Therapeutics via Rational Drug Design.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Structure-activity relationship guided design, synthesis and biological evaluation of novel diaryl urea derivatives as antiproliferative agents.BMC chemistry · 2025Article
- A Promising Resveratrol Analogue Suppresses CSCs in Non-Small-Cell Lung Cancer via Inhibition of the ErbB2 Signaling Pathway.Chemical research in toxicology · 2025Article
- Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: molecular docking and dynamics insights.Scientific reports · 2025Article
12 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
1 author.
Funding
Abstract
Understanding structure-activity relationships (SARs) for a given set of molecules allows one to rationally explore chemical space and develop a chemical series optimizing multiple physicochemical and biological properties simultaneously, for instance, improving potency, reducing toxicity, and ensuring sufficient bioavailability. In silico methods allow rapid and efficient characterization of SARs and facilitate building a variety of models to capture and encode one or more SARs, which can then be used to predict activities for new molecules. By coupling these methods with in silico modifications of structures, one can easily prioritize large screening decks or even generate new compounds de novo and ascertain whether they belong to the SAR being studied. Computational methods can provide a guide for the experienced user by integrating and summarizing large amounts of preexisting data to suggest useful structural modifications. This chapter highlights the different types of SAR modeling methods and how they support the task of exploring chemical space to elucidate and optimize SARs in a drug discovery setting. In addition to considering modeling algorithms, I briefly discuss how to use databases as a source of SAR data to inform and enhance the exploration of SAR trends. I also review common modeling techniques that are used to encode SARs, recent work in the area of structure-activity landscapes, the role of SAR databases, and alternative approaches to exploring SAR data that do not involve explicit model development.
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What OpenQuestion holds
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 OpenQuestion graph.