Bridging Computational and Experimental Methods in the Assessment of Novel Drug Formulations
A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Physical Pharmacy and Formulation".
Deadline for manuscript submissions: 30 April 2026 | Viewed by 1
Special Issue Editor
Interests: in silico studies; in vitro antioxidant assays; in vitro anti-inflammatory assays; wound dressings; wound healing; nanotechnology; polysaccharide drug delivery systems
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Special Issue Information
Dear Colleagues,
The design and evaluation of novel drug formulations increasingly rely on the integration of computational (in silico) and experimental (in vitro, in cellulo, and in vivo) approaches. This Special Issue focuses on the strong interplay between these complementary methods, aiming to accelerate the rational development of safe and effective therapeutic systems. In silico tools such as molecular modeling, molecular dynamics, docking studies, Quantitative Structure–Activity Relationship/Quantitative Structure–Property Relationship (QSAR/QSPR) modeling, and physiologically based pharmacokinetic (PBPK) modeling enable the prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties and binding affinities to biological targets. These predictive insights guide formulation design by identifying optimal drug–excipient interactions, stability conditions, and delivery pathways prior to experimental validation. Meanwhile, in vitro, in cellulo, and in vivo studies provide essential data to confirm computational hypotheses, revealing mechanistic and pharmacological correlations that refine predictive models. The continuous feedback between modeling and experimentation fosters a multidimensional understanding of drug performance, from molecular interactions to systemic behavior.
We warmly invite scientists and researchers working in computational chemistry, pharmaceutical technology, and molecular pharmacology to contribute their work to this Special Issue, advancing the unified framework that bridges simulation and experimentation in modern drug development.
Dr. Andreea Iacob
Guest Editor
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Keywords
- molecular modeling
- in silico–in vitro correlation (IVIVC)
- drug delivery systems
- pharmacokinetic modeling
- computational pharmaceutics
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