ReviewBMC biology2011
Molecular dynamics simulations and drug discovery.
Review in BMC biology, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 462 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
462 citing papers in PubMed, 1 synthesis or guideline pooled it.
- In Silico Screening of Therapeutic Targets as a Tool to Optimize the Development of Drugs and Nutraceuticals in the Treatment of DiabetesInternational journal of molecular sciences · 2024Pooled it
- Design, synthesis and network pharmacology-integrated evaluation of benzenesulfonamides as potential Dickkopf-1 (Dkk-1)-targeting anticancer candidates.RSC advances · 2026Article
- AI Accelerated Chemical Screening Integrates ChemBERTa to Identify Repositionable CASP4 Inhibitors via MD Simulations and MM/PBSA Analysis.Journal of chemical information and modeling · 2026Article
- Sartans and Bisartans: Expanding Therapeutic Horizons Through Broad Receptor Interactions and Repurposing Potential.International journal of molecular sciences · 2026Review
- Genome-wide-scale prediction of compound-protein interactions using foundation and language models based on three-dimensional structures of compounds and proteins.Bioinformatics (Oxford, England) · 2026Article
- Discovery of ERα-Targeting Phytochemicals With In Vitro Cytotoxicity and Computational Prediction of Y537S Mutant Inhibition.Chemical biology & drug design · 2026Article
- Targeting Insulin Signaling and TRAF2/JNK Pathway: A Comprehensive In Silico Study ofInternational journal of molecular sciences · 2026Article
- Multi-Target Neuroprotective Effects of Cordycepin and Adenosine fromBiomedicines · 2026Article
- Ligand Design Using Unique Conformations to Preferentially Dock a Specific Site on Collagen-Bound MMP1.Biology · 2026Article
- Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions.Journal of the American Chemical Society · 2026Article
- Tetrapeptide inhibitors of BACE-1 revealed by combined data-driven screening and physics-based free-energy refinement.Molecular diversity · 2026Article
- A historical journey of metabolite-protein interaction discovery: from data harmonization to AI-driven prediction.Briefings in bioinformatics · 2026Review
- In silico models in oncology, neurology, and epidemiology: systems-level and multiscale perspectives.NPJ systems biology and applications · 2026Review
- Comprehensive metabolomic profiling of Egyptian Salvia species reveals promising leads for chemopreventive and anti-inflammatory drug development: In vitro and In silico study.Scientific reports · 2026Article
- Assessment of Antimicrobial Activity, Membrane Integrity, and Oxidative Stress of Green Synthesized Silver Nanoparticles: In Vitro and Molecular Docking Studies.ChemistryOpen · 2026Article
- Compact Kernel/Neural Network Representation for Accurate, Fast, and Global Reactive Molecular Potential Energy Surfaces.Precision chemistry · 2026Article
- Human Endothelial Membrane as a Structural Prototype: A Comparative Analysis withInternational journal of molecular sciences · 2026Article
- Inhibiting NHEJ: In-Silico Approach to Stratifying DNA-PK Inhibitors, Predicting Radio-Halogenation Potential of DNA-PK Inhibitors, and Assessing AlphaFold2 Prediction Accuracy.Bioengineering (Basel, Switzerland) · 2026Article
- Drug design using unique conformations to preferentially target a specific site on collagen-bound MMP1.bioRxiv : the preprint server for biology · 2026Article
- Quantum computing applications in drug discovery.Briefings in bioinformatics · 2026Review
402 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
2 authors.
Funding
Abstract
This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding sites, the enhancement of traditional virtual-screening methodologies, and the direct prediction of small-molecule binding energies. The limitations of current simulation methodologies, including the high computational costs and approximations of molecular forces required, are also discussed. With constant improvements in both computer power and algorithm design, the future of computer-aided drug design is promising; molecular dynamics simulations are likely to play an increasingly important role.
Indexed as
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.