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Application of in silico methods in clinical research and development of drugs and their formulation: A scoping review

Luciana Ferreira Mattos Colli, Lúcio Mendes Cabral, Guacira Correa Matos, Carlos Rangel Rodrigues, Valeria Pereira de Sousa.


The drug regularization process involves many steps that are complex and time-consuming. The demand for new drugs has prompted researchers and regulatory authorities to search for predictive methods that can streamline the development process. Current studies point to innovative computational techniques in a drug’s study phases. This study aims to carry out a scoping review of research involving the application of computational methods and in silico studies in the clinical research and development of new drugs. A scoping review was conducted according to the eferred Reporting Items for Systematic Reviews and Meta-Analyses guideline. Online databases from 2001 to 2021 in English were used and the trial registration was 10.17605/OSF.IO/USXCM. The development of protocols and the application of a computational method for researching new drugs and their formulation, published in a peer-reviewed journal, were included. The data extraction and analysis were performed by two independent reviewers. In this study, 312 articles were retrieved, of which 6 were duplicates. After the title was read, only 101 remained for analysis. After the abstracts were read, 34 papers were considered for the scoping review. The use of in silico methodologies has been expanding in terms of research into the development of new drugs and the improvement of existing products.

Key words: Drug discovery; in silico clinical trial; computational methods; drug development; virtual patients.

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