Protein structural bioinformatics: An overview

Comput Biol Med. 2022 Aug;147:105695. doi: 10.1016/j.compbiomed.2022.105695. Epub 2022 Jun 18.


Proteins play a crucial role in organisms in nature. They are able to perform structural, catalytic, transport and defense functions in cells, among others. We understand that a variety of resources do exist to work with protein structural bioinformatics, which perform tasks such as protein modeling, protein docking, protein molecular dynamics, protein interaction, active and binding site prediction and mutation analysis. Nonetheless, they are generally spread all over different online repositories. For the students or professionals interested in working with protein structural bioinformatics, it may not be trivial to know what resources he/she should learn/use or where these could be accessed. Here, the main subareas in the field of protein structural bioinformatics are introduced with a brief description, and we point to and discuss several online resources, such as methods, databases and tools, in order to give an overview of this research field. Furthermore, we developed Protein Structural bioinformatics Overview (PreStO), a web tool available at, to organize and make it possible to retrieve these online resources based on a search term. We believe that this paper can be a starting point for potential bioinformaticians to trace a path that can be followed to build competencies and achieve knowledge milestones in the context of protein structural bioinformatics.

Keywords: Atomic interactions; Binding site prediction; Docking; Molecular dynamics; Molecular visualization; Mutation; Structural bioinformatics; Structure prediction.

Publication types

  • Review
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Computational Biology* / methods
  • Databases, Factual
  • Humans
  • Proteins* / chemistry


  • Proteins