ReviewPharmaceutics2020
Periodic DFT Calculations-Review of Applications in the Pharmaceutical Sciences.
Review in Pharmaceutics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 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
21 citing papers in PubMed.
- Synthesis and biological evaluation of novel β-keto ether-triazole hybrids as dual antimicrobial and anticancer agents.BMC chemistry · 2026Article
- Chromene-Thiazole Derivatives as Potential SARS-CoV‑2 MACS omega · 2025Article
- Recent Techniques to Improve Amorphous Dispersion Performance with Quality Design, Physicochemical Monitoring, Molecular Simulation, and Machine Learning.Pharmaceutics · 2025Review
- Crystallographic and DFT study of novel dimethoxybenzene derivatives.BMC chemistry · 2025Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- Prioritizing Computational Cocrystal Prediction Methods for Experimental Researchers: A Review to Find Efficient, Cost-Effective, and User-Friendly Approaches.International journal of molecular sciences · 2024Review
- Solvates and Polymorphs of Axitinib: Characterization and Phase Transformation.Molecules (Basel, Switzerland) · 2024Article
- Computational Study on the Inhibition Mechanisms of the Ziegler-Natta Catalyst in the Propylene Polymerization Process: Part 1 Effects of Acetylene and Methylacetylene.International journal of molecular sciences · 2024Article
- Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems.International journal of molecular sciences · 2024Article
- Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates.Molecules (Basel, Switzerland) · 2023Article
- Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials.International journal of molecular sciences · 2023Review
- 17-β-Estradiol-β-Cyclodextrin Complex as Solid: Synthesis, Structural and Physicochemical Characterization.Molecules (Basel, Switzerland) · 2023Article
- Current Status of Quantum Chemical Studies of Cyclodextrin Host-Guest Complexes.Molecules (Basel, Switzerland) · 2022Review
- The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations.Journal of molecular modeling · 2022Article
- Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design.International journal of molecular sciences · 2022Review
- Comparison of Proton Acceptor and Proton Donor Properties of HMolecules (Basel, Switzerland) · 2022Article
- The Role of Cyclodextrins in the Design and Development of Triterpene-Based Therapeutic Agents.International journal of molecular sciences · 2022Review
- Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide.International journal of molecular sciences · 2021Article
- Molecular Simulation and Statistical Learning Methods toward Predicting Drug-Polymer Amorphous Solid Dispersion Miscibility, Stability, and Formulation Design.Molecules (Basel, Switzerland) · 2021Review
- Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions.Molecules (Basel, Switzerland) · 2020Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications of such calculations in pharmaceutical sciences are discussed. The mentioned topics include, among others, validation of the experimentally obtained crystal structures and crystal structure prediction, insight into crystallization and solvation processes, development of new polymorph synthesis ways, and formulation techniques as well as application of the periodic DFT calculations in the drug analysis.
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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.