ReviewChemical reviews2020
Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.
Review in Chemical reviews, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 123 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
123 citing papers in PubMed, 266 citations in OpenAlex.
- Computational identification of potential inhibitors for chikungunya virus nsP2pro.Royal Society open science · 2026Article
- MSCA-PLA: multi-scale cross-attention with differentiable pooling for protein-ligand binding affinity prediction.Molecular diversity · 2026Article
- Discovery of a potential CERS2 inhibitor: hit compound identification via structure-based virtual screening and molecular dynamics simulations.Molecular diversity · 2026Article
- Chemical tailoring of CQD/PEDOT hybrid materials with silver, molybdenum, and iridium for ibuprofen sensing: a computational approach.RSC advances · 2026Article
- Phytochemical Profiling and Computational Screening ofPharmaceuticals (Basel, Switzerland) · 2026Article
- Elucidating the Structure and Activation Mechanisms of GPCRs Using Modern Computational and AI Tools.Cell biochemistry and biophysics · 2026Review
- Thermodynamics of Binding Between Adeno-Associated Viruses and Heparin in Bulk and at Interfaces via Isothermal Titration Calorimetry.Bioengineering (Basel, Switzerland) · 2026Article
- Highly Improved Sensitivity of FET Sensors Based on a Pulsed Temperature Profile for Lead Ion Detection.Analytical chemistry · 2026Article
- Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics prediction.Journal of cheminformatics · 2026Article
- Sequence-based Drug-Target Binding Site Pretraining Enables Cryptic Pocket Detection and Improves Binding Affinity and Kinetics Prediction.bioRxiv : the preprint server for biology · 2026Article
- Comparative insights into single stranded RNAs interaction with methylene blue and new methylene blue: a photophysical, thermodynamic and modeling study.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2026Article
- PTGS2 as a potential target for apigenin to promote spinal cord injury repair.Journal of bioenergetics and biomembranes · 2026Article
- A theoretical framework for random acceleration molecular dynamics simulations.The Journal of chemical physics · 2026Article
- Structural Transformation and Functional Improvement of Potato Protein-Gallic Acid Conjugates: Multispectroscopy and Molecular Dynamics Simulations.Foods (Basel, Switzerland) · 2026Article
- Spectrochemical, medicinal, and toxicological studies of moxifloxacin and its novel analogs: a quantum chemistry and drug discovery approach.RSC advances · 2026Article
- Astragaloside IV attenuates hypoxia-reoxygenation-induced endothelial senescence and vascular inflammation by modulating the NOTCH1/VCAM-1 axis.Frontiers in aging neuroscience · 2026Article
- Identification of natural TLR4 modulators through network pharmacology and molecular modeling in SARS-CoV-2Frontiers in chemistry · 2026Article
- 3D-QSAR, Molecular Docking, Molecular Dynamics Simulation, and Pharmacokinetic Prediction of 1H-Pyrazolo[3,4-d]pyrimidine Derivatives as PI3Kδ Inhibitors.Current medicinal chemistry · 2026Article
- SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations.The journal of physical chemistry. B · 2025Article
- Investigating the Antioxidant, Pro-Inflammatory Enzyme Inhibitory, Neuroprotective, and Antineuroinflammatory Bioactives ofACS omega · 2025Article
63 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 at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Computational studies play an increasingly important role in chemistry and biophysics, mainly thanks to improvements in hardware and algorithms. In drug discovery and development, computational studies can reduce the costs and risks of bringing a new medicine to market. Computational simulations are mainly used to optimize promising new compounds by estimating their binding affinity to proteins. This is challenging due to the complexity of the simulated system. To assess the present and future value of simulation for drug discovery, we review key applications of advanced methods for sampling complex free-energy landscapes at near nonergodicity conditions and for estimating the rate coefficients of very slow processes of pharmacological interest. We outline the statistical mechanics and computational background behind this research, including methods such as steered molecular dynamics and metadynamics. We review recent applications to pharmacology and drug discovery and discuss possible guidelines for the practitioner. Recent trends in machine learning are also briefly discussed. Thanks to the rapid development of methods for characterizing and quantifying rare events, simulation's role in drug discovery is likely to expand, making it a valuable complement to experimental and clinical approaches.
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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.