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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 rapidly publish contributions on all aspects of molecular informatics, biochemistry, genetics and molecular biology, molecular modeling, molecular medicine, structural biology, bio/cheminformatics, and computer-aided molecular/drug design. We encourage the submission of manuscripts that report significant advances in those fields. Topics include, but are not limited to, the following:

  • 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
  • computer-assisted screening strategies
  • chemical information systems, databases, software, and servers
  • computer and molecular graphics
  • computer-aided drug design
  • QSAR, QSPR, expert systems, and data mining techniques
  • molecular docking and virtual screening
  • molecular modeling
  • molecular dynamics simulations
  • free energy calculations


molecular informatics; bioinformatics; pharmacoinformatics; cheminformatics; chemical informatics; expert system; molecular graphics; computer graphics; QSAR; QSPR; data mining; similarity search; substructure search; artificial intelligence; machine learning; deep learning; chemical reaction database; chemical substance database; computer-aided drug design; structure-based drug design; 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

Editorial Board

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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