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:
- Editorial Board Members’ Collection Series: QSAR and Computational Approaches to Drug Discovery (Deadline: 20 July 2025)
- Computational Genomics and Bioinformatics in Microbiology (Deadline: 20 July 2025)
- Research on Advanced Bioanalytical Approaches for Biomolecules Detection (Deadline: 20 July 2025)
- Bioinformatics Study in Human Diseases: Integration of Omics Data for Personalized Medicine (Second Edition) (Deadline: 20 July 2025)
- Advances in Density Functional Theory and Related Methods for Molecular Computational Chemistry (Deadline: 20 July 2025)
- Molecular Dynamics Simulations and Structural Analysis of Protein Domains (2nd Edition) (Deadline: 20 July 2025)
- Proteomics: An Invaluable Tool to Gain Information on Biological Systems and Their Disease Alterations (Deadline: 20 July 2025)
- New Computational Methodologies for Biomolecule Sequence, Structure and Function Discovery (Deadline: 20 July 2025)
- Research on Bioinformatics Analysis of the Gut Microbiome and Transcriptome (Deadline: 20 July 2025)
- Chemoinformatics and Bioinformatics Tools in Structure-Activity Modelling in Molecular Sciences: 3rd Edition (Deadline: 20 July 2025)
- Exploring Cancer Molecular Mechanisms with AI (Deadline: 20 July 2025)
- Molecular Insights in Biomodelling (Deadline: 30 July 2025)
- Harnessing Bioinformatics for miRNA Research: Methods, Insights and Applications (Deadline: 30 July 2025)
- Studying Multi-Target Drug Approaches and Posttranslational Modification (PTM) Therapies (Deadline: 30 July 2025)
- The Application of Large Language Model and Agents in Molecular Medicine and Molecular Biology (Deadline: 31 July 2025)
- Applications of Machine Learning in Bioinformatics and Biomedicine (Deadline: 31 July 2025)
- Structure-Based Design of Drugs and Biologically Active Molecules Based on Computer-Aided Drug Discovery (Deadline: 31 July 2025)
- Advances in Bioinformatics of Peptides and Proteins (Deadline: 31 July 2025)
- Cheminformatics in Drug Discovery and Green Synthesis (Deadline: 31 July 2025)
- Research Advances in the Bioinformatics of Genome Editing and Gene Function Analysis (Deadline: 31 July 2025)
- Advances in Computational Biology: Molecular Dynamics Simulation of Biomolecules (Deadline: 20 August 2025)
- Machine Learning and Bioinformatics in Human Health and Disease: 2nd Edition (Deadline: 20 August 2025)
- Artificial Intelligence in Human Disease: Current and Future Perspectives in Digital Medicine (Deadline: 20 August 2025)
- Big Data in Multi-Omics (Deadline: 20 August 2025)
- New Insights in Translational Bioinformatics: Second Edition (Deadline: 20 August 2025)
- Application of Large Language Models in Bioinformatics: Deep Exploration from Protein to Gene Networks (Deadline: 30 August 2025)
- Advances in Computer-Aided Drug Design Strategies (Deadline: 30 August 2025)
- Molecular Imprinting Technologies for Biological and Biomedical Applications (Deadline: 31 August 2025)
- Application of Artificial Intelligence in Molecular Sciences (Deadline: 20 September 2025)
- New Research in Spatial Proteomics (Deadline: 20 September 2025)
- Molecular Advances in Omics in Agriculture (Deadline: 20 September 2025)
- Novel Statistical Methods in Gene Expression Analysis, Functional Genomics, Genetics, and Biochemistry (Deadline: 20 September 2025)
- Artificial Intelligence in Molecular Biomarker Screening (Deadline: 20 September 2025)
- Accelerating Therapeutic Innovation: Advances in Computer-Aided Drug Discovery (Deadline: 25 September 2025)
- Machine Learning Applications in Bioinformatics and Biomedicine: 3rd Edition (Deadline: 30 September 2025)
- Computational Modeling of Protein Targets & Therapeutic Molecules (Deadline: 30 September 2025)
- Advances in Biomathematics, Computational Biology, and Bioengineering (Deadline: 30 September 2025)
- Machine Learning Approaches in Drug Molecule Design (Deadline: 30 September 2025)
- Research on System Biology Methods and Tools for Integrating Omics Data (Deadline: 30 September 2025)
- Structure-Based Design of Drugs and Other Bioactive Molecules (Deadline: 30 September 2025)
- Latest Advances in Comparative Genomics (Deadline: 20 October 2025)
- Molecular Applications of Deep Learning in Kidney Diseases (Deadline: 20 October 2025)
- Computer Analysis for Molecular Pathological Research (Deadline: 20 October 2025)
- Molecular Insights in Medical Microbiology and Infectious Diseases: The Role of Artificial Intelligence and Machine Learning (Deadline: 25 October 2025)
- Computational Studies in Drug Design and Discovery (Deadline: 30 October 2025)
- Deep Learning and Pathology: Innovative Applications in Cancer Diagnosis and Prognosis (Deadline: 30 October 2025)
- In Silico Approaches to Drug Design and Discovery (Deadline: 31 October 2025)
- Recent Research on Biomimetic Chromatography, QSAR and Chemoinformatics in Molecular Modeling and Drug Design (Deadline: 31 October 2025)
- From Biomolecules to Therapies: Bridging the Gap with Molecular Mechanisms, Computational Design, and Drug Delivery (Deadline: 20 November 2025)
- The Application of Machine Learning to Molecular Dynamics Simulations (Deadline: 20 November 2025)
- Bioinformatics Analysis of Single Cell and Spatial Multi-Omics (Deadline: 25 November 2025)
- Computational Cancer Genomics and Molecular Profile in Breast Cancer (Deadline: 30 November 2025)
- Molecular Informatics and AI in Cancer Research (Deadline: 30 November 2025)
- Artificial Intelligence and Data Science for the Discovery of Anticancer Targets and Decision Support (Deadline: 30 November 2025)
- Bioinformatics of Gene Regulations and Structure–2025 (Deadline: 30 November 2025)
- Computational Approaches in Biomedicine: Innovations and Insights (Deadline: 30 November 2025)
- Plant Biology and Biotechnology: Focus on Genomics, Bioinformatics and AI (Deadline: 30 November 2025)
- Bioinformatics and Machine Learning for Predicting Biological Processes (Deadline: 30 November 2025)
- Advancing Neurological Disorders via Computational Neuroscience and Neural Networks (Deadline: 20 December 2025)
- Benchmarking of Modeling and Informatic Methods in Molecular Sciences (Deadline: 20 December 2025)
- Mechanistic and Data-Driven Modelling Approaches for Regulatory Networks and Diseases (Deadline: 20 December 2025)
- Innovative Approaches in Organic Synthesis and Functional Materials: From Design to Biological Impact (Deadline: 20 December 2025)
- Molecular Dynamics Techniques in the Artificial Intelligence Era (Deadline: 31 December 2025)
- Next Generation Sequencing in Human Diseases (Deadline: 31 December 2025)
- Advanced in In Silico Methods for Rational Drug Design and Predictive Toxicology (Deadline: 31 December 2025)
- 25th Anniversary of IJMS: Updates and Advances in Molecular Informatics (Deadline: 31 December 2025)
- Computational Approaches in Drug Discovery and Design: From Molecular Modeling to Translational Applications (Deadline: 31 December 2025)
- Molecular Perspective of Precision Medicine Revolutionizing Kidney Disease (Deadline: 20 January 2026)
- The Role of Artificial Intelligence in Cancer Treatment: Molecular Perspective (Deadline: 20 January 2026)
- Integrative Omics Strategies for Biomarker Discovery and Mechanistic Insights into Disease (Deadline: 31 January 2026)
- Advanced Research in Prediction of Protein Structure and Function, 2nd Edition (Deadline: 20 February 2026)
Topical Collections
Following topical collections within this section are currently open for submissions:
