Computational modeling for formulation design

Chetan Hasmukh Mehta, Reema Narayan, Usha Y. Nayak

Research output: Contribution to journalReview articlepeer-review

40 Citations (Scopus)


Formulation design is an important phase in the drug development process. However, this process at an experimental level requires exhaustive experimental work. Excipient selection, prediction of solubility, encapsulation efficiency, release patterns, drug absorption, stability, and mechanism of nanoparticle formation are some of the essential steps in formulation design. The use of various computational tools, including quantitative structure–activity relationships (QSARs), molecular modeling, molecular mechanics, discrete element modeling, finite element method, computational fluid dynamics, and physiologically based pharmacokinetics (PBPK) modeling, help in the identification of drug product inadequacies and to recommend avenues for understanding complex formulation design in less time with lower investment. Here, we focus on computational modeling tools used in formulation design and its applications.

Original languageEnglish
Pages (from-to)781-788
Number of pages8
JournalDrug Discovery Today
Issue number3
Publication statusPublished - 01-03-2019

All Science Journal Classification (ASJC) codes

  • Pharmacology
  • Drug Discovery


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