ReviewRSC chemical biology2025
Decoding allosteric landscapes: computational methodologies for enzyme modulation and drug discovery.
Review in RSC chemical biology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 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.
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
11 citing papers in PubMed.
- From physics-based intelligence to molecular design: linking mechanistic learning across scales.MedScience · 2026Article
- Integrated Framework for Probing Multimodal Protein Foundation Models with Structure-Functional Interpretability Analysis in Detection of Allosteric Binding Sites.bioRxiv : the preprint server for biology · 2026Article
- Venom-Derived Enzyme Inhibitors as Anticancer Agents: Structure-Activity Relationships, Molecular Targets and Mechanistic Insights.Molecules (Basel, Switzerland) · 2026Review
- A systematic evaluation of protein allosteric site prediction tools with independent datasets.Journal of computer-aided molecular design · 2026Article
- Clove Essential Oil as an Antifungal Agent and Putative Dual-Action Antifungal Mechanism: Experimental Validation and Computational Insights into Orthosteric and Allosteric Modulation of Chitin Synthase I inMolecules (Basel, Switzerland) · 2026Article
- AI-Driven Design of Miniproteins as Potential Allosteric Modulators.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Computational Identification of Potential Novel Allosteric IHF Inhibitors Using QSAR Modeling to Inhibit Plasmid-Mediated Antibiotic Resistance.International journal of molecular sciences · 2026Article
- Multiscale computational genomics in Wilson disease: from atomic dynamics to clinical prediction.Frontiers in genetics · 2026Review
- Integrating AI-Based Clustering, Molecular Dynamics, and Binding Energy Analysis to Elucidate Conformational Dynamics and Binding Selectivity in Extracellular Signal-Regulated Kinases 1 and 2 Complexes.Bioinformatics and biology insights · 2026Article
- Application of chemical similarity and bioisosteres to find allosteric inhibitors of type 2 lipid kinase γ.Scientific reports · 2025Article
- 'Intelligent' proteins.Cellular and molecular life sciences : CMLS · 2025Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Allosteric regulation is a fundamental mechanism in enzyme function, enabling dynamic modulation of activity through ligand binding at sites distal to the active site. Allosteric modulators have gained significant attention due to their unique advantages, including enhanced specificity, reduced off-target effects, and the potential for synergistic interaction with orthosteric agents. However, the inherent complexity of allosteric mechanisms has posed challenges to the systematic discovery and design of allosteric modulators. This review discusses recent advancements in computational methodologies for identifying and characterizing allosteric sites in enzymes, emphasizing techniques such as molecular dynamics (MD) simulations, enhanced sampling methods, normal mode analysis (NMA), evolutionary conservation analysis, and machine learning (ML) approaches. Advanced tools like PASSer, AlloReverse, and AlphaFold have further enhanced the understanding of allosteric mechanisms and facilitated the design of selective allosteric modulators. Case studies on enzymes such as Sirtuin 6 (SIRT6) and MAPK/ERK kinase (MEK) demonstrate the practical applications of these approaches in drug discovery. By integrating computational predictions with experimental validation, this review highlights the transformative potential of computational strategies in advancing allosteric drug discovery, offering innovative opportunities to regulate enzyme activity for therapeutic benefits.
Identifiers
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.