Database of Inhalation Drugs: Structural Conversions and Formats from Agência Nacional de Vigilância Sanitária (Anvisa), the Food and Drug Administration (FDA), and the European Medicines Agency (EMA) databases.
Description
This database compiles 87 inhalation drugs approved by major regulatory agencies, such as ANVISA, EMA, and the FDA. Leveraging this data, it enables various in silico analyses, including pharmacokinetic and toxicity predictions, molecular docking, and molecular dynamics simulations. Furthermore, by highlighting gaps, such as the limited testing of inhalation treatments for certain diseases, the study uncovers opportunities for drug repurposing, particularly in emerging contexts like the treatment of new diseases.
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Steps to reproduce
This database consists of 87 drugs administered via inhalation, available in databases from the Agência Nacional de Vigilância Sanitária (Anvisa), the Food and Drug Administration (FDA), and the European Medicines Agency (EMA). The structures were converted from sdf format (2D and 3D) to mol2 and pdb formats using the software Marvin Sketch, and Open Babel for .pdbqt format. The data was collected up until October 31, 2022.