Bridging Computational and Experimental Methods in the Assessment of Novel Drug Formulations

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

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceutics is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.