Reviewnpj drug discovery2024
Structure and dynamics in drug discovery.
Review in npj drug discovery, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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
34 citing papers in PubMed.
- Novel Bacterial Topoisomerase Inhibitors: A New Front in an Old War.Journal of molecular biology · 2026Review
- Fast activity prediction of chemically modified siRNAs via structure-based energy calculations and inference-augmented tabular deep learning.Molecular therapy. Nucleic acids · 2026Article
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- A curated benchmark for cofolding models on kinase conformational states.npj drug discovery · 2026Article
- Discovery of ERα-Targeting Phytochemicals With In Vitro Cytotoxicity and Computational Prediction of Y537S Mutant Inhibition.Chemical biology & drug design · 2026Article
- Allosteric Interactions of Flavonoids with ACE2 and Potential Implications for COVID-19: Computational Insights, Metabolic and Mitochondrial Effects of Rutin in A549 Cells.Cell biochemistry and biophysics · 2026Article
- Machine learning-driven identification of PIM2 kinase inhibitors through QSAR modeling and molecular dynamics simulations.Journal, genetic engineering & biotechnology · 2026Article
- Structural insights into the development of inhibitors for inositol phosphate kinases.FEBS letters · 2026Review
- Article
- Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance.Journal of computer-aided molecular design · 2026Review
- AI-Predicted Model-Guided Rebuilding of the Experimental Structure of Mouse δ-Aminolevulinic Acid Dehydratase.International journal of molecular sciences · 2026Article
- From Genome Inspection to Precision Agrochemicals: A Structure-Based Antivirulence Roadmap for Sustainable Crop Protection againstJournal of agricultural and food chemistry · 2026Review
- Identification of GPI-Anchored Wall Transfer Protein 1 Modulators for Fungal Infections Through Generative AI and Physics-Based Approaches.International journal of molecular sciences · 2026Article
- Optimal 1TEL-target protein linker character is target protein-dependent.Acta crystallographica. Section D, Structural biology · 2026Article
- KinConfBench: A Curated Benchmark for Cofolding Models on Kinase Conformational States.bioRxiv : the preprint server for biology · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Structure of the human P2X3 receptor reveals the basis for subtype-selective inhibition by sivopixant.PLoS biology · 2026Article
- Protein structural dynamics in covalent drug design: insights from irreversible and reversible covalent inhibitors.RSC chemical biology · 2026Review
- Identification of Enhanced Cyclooxygenase-2 (COX-2) Inhibitors Beyond Curcumin Through Virtual Screening to Target Inflammation-Related Metabolic Complications.International journal of molecular sciences · 2026Article
- Unfreezing structural biology for drug discovery.Nature chemical biology · 2026Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The roles of computing in structure-based drug discovery are considered, from early studies based on some of the first experimental structures of enzyme-inhibitor complexes, through the use of advanced molecular dynamics simulations and machine learning methods. This perspective aims to explore the history, current trends, and future directions of these methodologies.
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.