ReviewEuropean journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V2019
Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning.
Review in European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
What it found
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Who cites it
29 citing papers in PubMed.
- New Strategies to Improve Drug Solubility and Its Impact on Bioavailability: A Patent Review (2015-2024).AAPS PharmSciTech · 2025Review
- Speed up Multi-Scale Force-Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Continuous Processing Strategies for Amorphous Solid Dispersions of Itraconazole: Impact of Polymer Selection and Manufacturing Techniques.Pharmaceutics · 2025Article
- Machine learning-based analysis on pharmaceutical compounds interaction with polymer to estimate drug solubility in formulations.Scientific reports · 2025Article
- Leveraging Numerical Simulation Technology to Advance Drug Preparation: A Comprehensive Review of Application Scenarios and Cases.Pharmaceutics · 2024Review
- COSMOPharm: Drug-Polymer Compatibility of Pharmaceutical Amorphous Solid Dispersions from COSMO-SAC.Molecular pharmaceutics · 2024Article
- Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison.Journal of computer-aided molecular design · 2023Article
- The Utilization of Plant-Material-Loaded Vesicular Drug Delivery Systems in the Management of Pulmonary Diseases.Current issues in molecular biology · 2023Review
- FormulationAI: a novel web-based platform for drug formulation design driven by artificial intelligence.Briefings in bioinformatics · 2023Article
- Targeted Protein Degradation: Advances, Challenges, and Prospects for Computational Methods.Journal of chemical information and modeling · 2023Review
- Solubility determination, dissolution properties and solid transformation of resmetirom (form A) in heptane and seven alcohols.RSC advances · 2023Article
- An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation.Journal of chemical information and modeling · 2023Review
- Molecular Dynamics Simulation of Drug Solubilization Behavior in Surfactant and Cosolvent Injections.Pharmaceutics · 2022Article
- Biology and medicine in the landscape of quantum advantages.Journal of the Royal Society, Interface · 2022Review
- The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations.Membranes · 2022Article
- Boosting the predictive performance with aqueous solubility dataset curation.Scientific data · 2022Article
- Recent progress in general force fields of small molecules.Current opinion in structural biology · 2022Review
- Artificial Neural Networks to Predict the Apparent Degree of Supersaturation in Supersaturated Lipid-Based Formulations: A Pilot Study.Pharmaceutics · 2021Article
- Molecular Dynamics Simulations and Experimental Results Provide Insight into Clinical Performance Differences between Sandimmune® and Neoral® Lipid-Based Formulations.Pharmaceutical research · 2021Article
- Nanoparticulation of Prodrug into Medicines for Cancer Therapy.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2021Review
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this review we will discuss how computational methods, and in particular classical molecular dynamics simulations, can be used to calculate solubility of pharmaceutically relevant molecules and systems. To the extent possible, we focus on the non-technical details of these calculations, and try to show also the added value of a more thorough and detailed understanding of the solubilization process obtained by using computational simulations. Although the main focus is on classical molecular dynamics simulations, we also provide the reader with some insights into other computational techniques, such as the COSMO-method, and also discuss Flory-Huggins theory and solubility parameters. We hope that this review will serve as a valuable starting point for any pharmaceutical researcher, who has not yet fully explored the possibilities offered by computational approaches to solubility calculations.
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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.