In Silico Approaches in Drug Discovery

A section of Drugs and Drug Candidates (ISSN 2813-2998).

Section Information

The section of In Silico Approaches in Drug Discovery welcomes manuscripts involving aspects within the definition of computational medicinal chemistry and computational structural biology related to the invention, discovery, design, screening, and identification of biologically active compounds, the study of their metabolism, the interpretation of their mode of action at the molecular level, the construction of structure-activity models, and macromolecular design. Development of novel methodologies and software with relevant applications to chemical biology, structural biology, and medicinal chemistry are also welcome.

Our aim is to publish updated reviews and research articles with comprehensive theoretical details covering all aspects of designing small molecules as drug candidates, as well as macromolecular targets, e.g., computer-aided drug discovery and design, ligand- and structure-based virtual screening, quantitative structure–activity relationships, molecular data mining, chemoinformatics, computational protein engineering, modeling of monoclonal and polyclonal antibodies, artificial intelligence applied to medicinal and structural biology, application of multiscale methods, such as QM/MM, for the modeling of enzymatic reaction mechanisms, pharmacophore-based tools, and in silico ADMET. Short communications are also accepted; therefore, there is no restriction on the length of a paper.


  • computer-aided drug design
  • molecular docking
  • virtual screening
  • chemoinformatics in medicinal chemistry
  • artificial intelligence in drug discovery
  • in silico ADMET
  • molecular simulation

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