ReviewInternational journal of molecular sciences2025
Quantum Mechanics in Drug Discovery: A Comprehensive Review of Methods, Applications, and Future Directions.
Review in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers, 1 of them a synthesis that pooled it.
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
16 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Quantum bioinformatics: a systematic review of methods, trends, and challenges.Briefings in bioinformatics · 2026Pooled it
- Quantum Pharmacophore-Based Virtual Screening Enables Prospective Discovery of Chemotype-Diverse Dengue NS5 Inhibitors.Journal of chemical information and modeling · 2026Article
- Quantum Chemical Insights into Antibiotic Structure-Activity Relationships and Mechanisms of Action: A Review.Molecules (Basel, Switzerland) · 2026Review
- Harnessing Machine Learning for Accelerated Drug Discovery: Opportunities and Unmet Challenges.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Simulation-guided design of peptide-metal coordination interfaces for next-generation metallo-immunotherapy.Nano convergence · 2026Review
- Quantum-Chemical Multiligand Simultaneous Docking of Three-Membered Rings in the Active Site of Butyrylcholinesterase.Current issues in molecular biology · 2026Article
- Design, synthesis, and evaluation of novel triazole-based carbohydrazide derivatives with notable antioxidant activity: an integrated experimental and DFT study.BMC chemistry · 2026Article
- Fragment Molecular Orbital Drug Design Consortium (FMODD): Bridging Academia and Industry Through Prospective FMO-Driven Drug Design.Methods in molecular biology (Clifton, N.J.) · 2026Article
- ADMET Profiling of the Metallodrugs: A Comparative Review of Platinum, Palladium, Gold, Ruthenium, Copper, and Zinc Anticancer Complexes.Bioinorganic chemistry and applications · 2026Review
- Quantum medicine: A quantum-mechanical framework for redox biology, disease and precision medicine.Clinical and translational medicine · 2026Review
- Quantum-Driven High-Throughput Docking: Advances in Molecular Scoring and Drug Discovery.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Non-signaling protein therapeutics: a mechanism-based regulatory framework to modernize biosimilar development and global harmonization.Frontiers in medicine · 2026Review
- Perspectives on Hybridizing Quantum Mechanics and Artificial Intelligence for Drug Design.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Novel Triazole-Carbohydrazide hydrazones with dual antioxidant and antibacterial potential.Scientific reports · 2025Article
- Dynamic energy conversion in protein catalysis: From brownian motion to enzymatic function.Computational and structural biotechnology journal · 2025Review
- Demonstrating the Absence of Correlation Between Molecular Docking and in vitro Cytotoxicity in Anti-Breast Cancer Research: Root Causes and Practical Resolutions.Breast cancer (Dove Medical Press) · 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
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Quantum mechanics (QM) revolutionizes drug discovery by providing precise molecular insights unattainable with classical methods. This review explores QM's role in computational drug design, detailing key methods like density functional theory (DFT), Hartree-Fock (HF), quantum mechanics/molecular mechanics (QM/MM), and fragment molecular orbital (FMO). These methods model electronic structures, binding affinities, and reaction mechanisms, enhancing structure-based and fragment-based drug design. This article highlights the applicability of QM to various drug classes, including small-molecule kinase inhibitors, metalloenzyme inhibitors, covalent inhibitors, and fragment-based leads. Quantum computing's potential to accelerate quantum mechanical (QM) calculations is discussed alongside novel applications in biological drugs (e.g., gene therapies, monoclonal antibodies, biosimilars), protein-receptor dynamics, and new therapeutic indications. A molecular dynamics (MD) simulation exercise is included to teach QM/MM applications. Future projections for 2030-2035 emphasize QM's transformative impact on personalized medicine and undruggable targets. The qualifications and tools required for researchers, including advanced degrees, programming skills, and software such as Gaussian and Qiskit, are outlined, along with sources for training and resources. Specific publications on quantum mechanics (QM) in drug discovery relevant to QM and molecular dynamics (MD) studies are incorporated. Challenges, such as computational cost and expertise requirements, are addressed, offering a roadmap for educators and researchers to leverage quantum mechanics (QM) and molecular dynamics (MD) in drug discovery.
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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 OpenQuestion graph.