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Molecular Informatics

A section of International Journal of Molecular Sciences (ISSN 1422-0067).

Section Information

This section of the International Journal of Molecular Sciences (IJMS) aims to publish contributions on all molecular aspects of informatics, genome bioinformatics, molecular modeling, structural biology, bio/chemo/materials informatics, computer-aided molecular/drug design, etc. We encourage submissions focus on but are not limited to the following topics:

  • Drug discovery and chemical biology
  • Protein and nucleic acid engineering and design
  • The design of nanomolecular structures
  • Strategies for modeling of macromolecular assemblies
  • Molecular networks and systems
  • Pharmaco- and chemogenomics
  • Chemical information systems, toolboxes, software packages
  • Database construction, web-based platforms and tools, novel algorithms
  • Computer-aided drug design
  • QSAR, QSPR, and data mining techniques
  • Molecular docking and virtual screening
  • Molecular modeling
  • Molecular dynamics simulations
  • Free energy calculations
  • Genome assembling, annotation, and integrated analysis
  • Comparative genomics
  • Sequence analysis
  • Analysis and modelling of complex systems

Please kindly note: New methods must be compared to existing state-of-the-art methods, using real biological data. The inclusion of experimental data is very much encouraged.


molecular informatics; bioinformatics; pharmacoinformatics; chemoinformatics; materials informatics; chemical informatics; structural bioinformatics; QSAR; QSPR; data mining; substructure search; chemical reaction database; chemical substance database; drug design; molecular docking; virtual screening; molecular modeling; molecular simulation; molecular dynamics; molecular mechanics; free energy calculation; protein-protein interaction; protein-ligand interaction; protein–DNA interaction; protein–RNA interaction; protein modeling; protein engineering; nucleic acid engineering; pharmacogenomics; chemogenomics; systems biology; small molecules; macromolecular complexes; molecular networks; genome assembling; gene expression; genome analysis; structural analysis; networks analysis; comparative genomics; sequence analysis; genome annotation; analysis of protein expression; analysis of protein localization

Editorial Board

Topical Advisory Panel

Special Issues

Following special issues within this section are currently open for submissions:

Topical Collections

Following topical collections within this section are currently open for submissions:

Papers Published

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