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.
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
Editorial Board
Topical Advisory Panel
Special Issues
Following special issues within this section are currently open for submissions:
- Bioinformatics Study in Human Diseases: Integration of Omics Data for Personalized Medicine (Third Edition) (Deadline: 31 May 2026)
- The Application of Machine Learning to Molecular Dynamics Simulations (Deadline: 20 June 2026)
- Computational Cancer Genomics and Molecular Profile in Breast Cancer (Deadline: 20 June 2026)
- Molecular Informatics and AI in Cancer Research (Deadline: 20 June 2026)
- Advanced in In Silico Methods for Rational Drug Design and Predictive Toxicology (Deadline: 20 June 2026)
- Artificial Intelligence and Data Science for the Discovery of Anticancer Targets and Decision Support (Deadline: 20 June 2026)
- Molecular Dynamics Techniques in the Artificial Intelligence Era (Deadline: 20 June 2026)
- Research on System Biology Methods and Tools for Integrating Omics Data (Deadline: 20 June 2026)
- Machine Learning Approaches in Drug Molecule Design (Deadline: 20 June 2026)
- Cheminformatics in Drug Discovery and Green Synthesis (Deadline: 20 June 2026)
- Benchmarking of Modeling and Informatic Methods in Molecular Sciences (Deadline: 20 June 2026)
- Computational Strategies in Toxicology (Deadline: 30 June 2026)
- Molecular Insights in Medical Microbiology and Infectious Diseases: The Role of Artificial Intelligence and Machine Learning (Deadline: 20 July 2026)
- Molecular Docking Method and Application (Deadline: 20 July 2026)
- Studying Multi-Target Drug Approaches and Posttranslational Modification (PTM) Therapies (Deadline: 20 July 2026)
- Computational Approaches in Drug Discovery and Design: From Molecular Modeling to Translational Applications (Deadline: 20 July 2026)
- Computational and Multi-Omics Bioinformatics in Cancer Biology and Therapy Response (Deadline: 31 July 2026)
- Computer-Aided Drug Discovery: Computational Chemistry and Cheminformatics (Deadline: 31 July 2026)
- Computer-Aided Drug Discovery: Insights from Computational Chemistry and Cheminformatics (Deadline: 31 July 2026)
- Computational Models in Oncology: From Tumor Initiation to Progression to Treatment (Deadline: 31 July 2026)
- Systems Medicine Approaches for Human Diseases: Data Integration, Modeling, and Therapeutic Insights (Deadline: 31 July 2026)
- Mathematical Calculation and Modeling in Biology (Deadline: 31 July 2026)
- New Computational Methodologies for Biomolecule Sequence, Structure and Function Discovery: 2nd Edition (Deadline: 31 July 2026)
- Bioinformatics Analysis of Single Cell and Spatial Multi-Omics (Deadline: 20 August 2026)
- Artificial Intelligence Advancing Computer-Aided Drug Discovery (Deadline: 20 August 2026)
- Next Generation Sequencing in Human Diseases (Deadline: 20 August 2026)
- 25th Anniversary of IJMS: Updates and Advances in Molecular Informatics (Deadline: 20 August 2026)
- From Electronic Structure to Application: Computational Insights into Bioactive and Functional Molecules (Deadline: 20 August 2026)
- Computational Strategies for Antiviral Drug Discovery: QSAR, In Silico Modeling and Data-Driven Approaches (Deadline: 31 August 2026)
- Mathematical Computation and Modeling in Biology (Deadline: 31 August 2026)
- Precision Medicine in Cancer: Biomarker and Bioinformatics Research (Deadline: 31 August 2026)
- Molecular Imprinting Technologies for Biological and Biomedical Applications (Deadline: 31 August 2026)
- New Horizons in Structure and AI-Based Drug Design (Deadline: 20 September 2026)
- Advances in Computer-Aided Drug Design Strategies (Deadline: 20 September 2026)
- Applications of Bioinformatics in Human Disease (Deadline: 20 September 2026)
- AI-Driven Molecular Discovery and Design for Energy Materials and Applications (Deadline: 30 September 2026)
- Molecular Computational Research on Pharmacological Structure–Efficacy (Deadline: 30 September 2026)
- Computational Intelligence and Algorithmic Advances in Genome Editing (Deadline: 30 September 2026)
- Exploring Molecular Properties Through Molecular Modeling (Deadline: 30 September 2026)
- New Insights in Translational Bioinformatics: 3rd Edition (Deadline: 30 September 2026)
- Integrative Omics Strategies for Biomarker Discovery and Mechanistic Insights into Disease (Deadline: 30 September 2026)
- Deep Learning for Bioinformatics and Biomedicine (Deadline: 30 September 2026)
- Advances in Computational Chemistry for Pharmaceutical Applications (Deadline: 30 September 2026)
- RNA Modification Databases and Bioinformatic Tools for Epitranscriptome Research (Deadline: 17 October 2026)
- Metabolomics as a Window into Human Disease Mechanisms (Deadline: 20 October 2026)
- Advances in Next-Generation Sequencing for Aging and Cancer Research (Deadline: 20 October 2026)
- Recent Research on Biomimetic Chromatography, QSAR and Chemoinformatics in Molecular Modeling and Drug Design (Deadline: 23 October 2026)
- In Silico Drug Design and Virtual Screening: The Latest Advances (Deadline: 30 October 2026)
- Artificial Intelligence and Deep Learning in Biomedical and Molecular Research (Deadline: 31 October 2026)
- Molecular Dynamics Simulations in Enzyme Structure–Function Relationships and Substrate Specificity (Deadline: 31 October 2026)
- In Silico Methods of Assessing the Therapeutic Potential of Natural Substances (Deadline: 31 October 2026)
- Computational Studies of Natural Products (Deadline: 31 October 2026)
- Structure-Based Design of Drugs and Other Bioactive Molecules (Deadline: 31 October 2026)
- Theoretical and Computational Chemistry: New Insights into Molecular Modeling and Design (Deadline: 30 November 2026)
- AI, ML and Bioinformatics in Molecular Mechanisms of Human Health and Disease (Deadline: 30 November 2026)
- Harnessing Bioinformatics for miRNA Research: Methods, Insights and Applications (Deadline: 30 November 2026)
- Artificial Intelligence in Molecular Biomarker Screening (Deadline: 30 November 2026)
- Multi-Omic Data Integration in Oncology (Deadline: 30 November 2026)
- Molecular Mechanisms of RNA Interactions and Biomarker Discovery for Human Diseases (Deadline: 30 November 2026)
- Computer Simulation Insight into Ligand–Receptor Interaction (Deadline: 30 November 2026)
- Bioinformatics and Phylogenetics of Molecular Pathways and Human Diseases (Deadline: 30 November 2026)
- Molecular Insights Through Bioinformatics and Machine Learning: Precision-Driven Discovery of Drugs, Nutraceuticals, and Insecticides (Deadline: 30 November 2026)
- Advances in Biomathematics, Computational Biology, and Bioengineering (Deadline: 25 December 2026)
- Accelerating Therapeutic Innovation: Advances in Computer-Aided Drug Discovery (Deadline: 25 December 2026)
- AI-Driven Molecular Modeling and Simulation in Biomedical Research and Biophysics (Deadline: 30 December 2026)
- Machine Learning–Based Perspectives in Plant Biology (Deadline: 31 December 2026)
- Deep Learning-Driven Drug Discovery (Deadline: 31 December 2026)
- Applications of Machine Learning and Chemoinformatics in Molecular Prediction and Drug Discovery (Deadline: 31 December 2026)
- Machine Learning Applications in Bioinformatics and Biomedicine: 4th Edition (Deadline: 31 December 2026)
- Transformative Computational and AI Approaches for Precision Drug Discovery (Deadline: 31 December 2026)
- The Role of Computational Genomics and AI in Human Disease Therapeutics (Deadline: 31 December 2026)
- Emerging Metabolomics Techniques and Applications (Deadline: 29 January 2027)
- Decoding the Exposome: Integrative Multi-Omics and Computational Toxicology for Precision Environmental Health (Deadline: 30 January 2027)
Topical Collections
Following topical collections within this section are currently open for submissions:
