Molecular Informatics

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.

Keywords:

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