International Journal of Cheminformatics

About the Journal

International Journal of Cheminformatics is a peer-reviewed hybrid open-access journal launched in 2023 that aims to serve as a platform for the propagation of innovative ideas and research in all areas of Cheminformatics. All manuscripts undergo a rigorous peer-review process. It is designed to create interest among researchers in this field, which deals with the use of computer and information techniques applied to a wide range of problems in the field of chemistry. The main functions of this journal are in the areas of topology, chemical graph theory, information retrieval, and data mining in the chemical field. Cheminformatics can also be used in chemical and allied industries in several other forms. The journal aims to publish original, high-quality papers that are peer-reviewed by our expert editorial team to ensure the publication of only good-quality papers.

Focus & Scope

• Chemical databases: Hydrochemistry, water quality, global database, evaluation, fragment bit-strings, performance, retrieval effectiveness, similarity searching, discovering, and designing drug molecules, PubChem, ChEMBL, ZINC, ChemSpider, ChemDB, Unconventional oil and gas, Chemicals, biocides, crosslinkers, BindingDB, Chemical Probes Wiki, GRAC database, Therapeutic Target Database, Chemical Structure Lookup Service, DrugBank, KEGG, SMPDB, HMDB, BIAdb, HIT, SuperNatural, NPACT, TTD, PharmaGKB.
• Drug discovery: Pharmacognosy, Natural products, Protein homology modeling, Molecular docking, Molecular dynamics simulation, discovery, physicochemical, profiling, high throughput, methods, Ensemble, partition coefficients, PBPK modeling, pharmacokinetics, QSAR, toxicokinetics, Medicinal plants, National Cooperative Drug Discovery Group (NCDDG), Anticancer agents, Cancer chemoprevention Challenges, Rational drug design, virtual screening, protein kinase, G-protein coupled receptors, ligand binding thermodynamics, Computational alert, Poor absorption or permeation, H-Bond donors and acceptors, Turbidimetric solubility, Thermodynamic solubility, Solubility calculation, efflux, Clonogenic assay, Chemosensitivity, Xenograft, Supercritical fluid chromatography Screening strategy, High-throughput chiral separations, Drug development, Lead identification, Lead Optimization.
• Computer-assisted synthesis design: Evaluation of computer-assisted instruction system, Improving classroom teaching, Media in education, Teaching/learning strategies, Meta-analysis, Evaluation, Speech synthesis, Anti-inflammatory activity, Non-steroidal, Rational design, computer-assisted surgery, meta-analysis, alignment, Molecularly imprinted polymer (MIP), Density functional theory (DFT), Acetazolamide, Solid-phase extraction (SPE), Differential pulse voltammetry (DPV), Delivery system, information systems, Sigma receptors, Binding affinity, Cytotoxicity, Molecular modeling, Molecularly imprinted polypyrrole, Artificial neural network, Genetic algorithm, Experimental design, Evolutionary computation, Genetic programming, Evolutionary computer vision, Molecular imprinted polymer, ClonazepamSmart adsorbent, Counterpoise correction, Basis set superposition error.
• Computer-assisted molecular design: Food contaminants, Hapten design, Immunoassay, Molecular modeling, Molecular simulation, Polymer crystallization, Crystalline polymers, Anti-trypanosomal compounds, Inhibition assays, Enzymology, Ligand design, Pyridoxal 5′-phosphate, Allosteric effector, Chemical bonding, Attitude, Alternative conception, Secondary education, quantitative structure-property relationships (QSPR), connectivity index (CI) methods, molecular descriptors, Drug repurposing, Isoform-selective inhibitors, DNA fingerprinting, Restriction fragment length polymorphism, Multilayer nanomedicines, Controlled release.
• Organizing chemical facts into databases: Matrix-assisted laser desorption/ionization, protein profiling, imaging mass spectrometry, tissue, polyethylene, Information systems and management, Security, Robotic system, Networks, ARTMAP, Adaptive resonance theory, Supervised learning, Self-organization, Prediction, Expert system, Mushroom database, Machine learning, nonribosomal peptide biosynthesis, Knowledge management system (KMS), Unsupervised neural network, Corporate Governance, Corporate transparency, Earnings timeliness, Organizational complexity, Diversification, Mobility management, Multilevel modeling, Information systems, Organizational transformation, Inertia, Process, Agency, Performance, Organizational innovation, Organizational learning, Organizational performance, Knowledge creation, Technological distinctive competencies.
• Molecular modeling: GPU computing, Molecular dynamics, Quantum chemistry, Molecular graphics, Site-directed mutagenesis, G-protein-coupled receptors, Signaling, Pharmaceuticals, Scaffolding, Adsorption, Hysteresis, Density functional theory, Mesoporous materials, drug design, Corrosion, Low carbon steel, Tannin, Substitutional isotherm, Molecular mechanics, Group contribution, Property prediction, Cannabinoid pharmacological profile, Dimethylheptyl side chain, Bicyclic analogs, Aminoalkylindole analogs, Cellulose, Single particle analysis, Tomography, Three-dimensional image reconstruction, Distributed processing, Image processing workflow.
• Structure generators: Solar desalination, Electrospinning, Mesopores, Water evaporation, heat transfer, augmentation, vortex generators, Fine structure, Source modeling, Individual differences, Chemical kinetics, Combustion, Automatic reaction mechanism generation, Rate-based algorithm, ChEMBLdb and PDB, KLIFS, Structure-based design, ProteinsPlus, NAOMI, bioinformatics, tautomers, protonation, algorithmic group theory, algorithmic graph theory, chemical graph generation, open-source software, Computer-Assisted Structure Elucidation (CASE).
• Modeling 3D structures: Fracture toughness, impact behavior, HMM hidden Markov model, 3D printing, Additive manufacturing, Extrusion, Rheology, Support structure, Construction progress monitoring, Image processing, Stereo vision, Three-dimensional (3D) object modeling, Three-dimensional (3D) object recognition, Acrylonitrile butadiene styrene (ABS), Montmorillonite, Fused deposition modeling, Nanocomposites, Rapid Prototyping, Additive Manufacturing, Market structure, Flexible manufacturing, Economic modeling, Self-folding, Shape memory polymer, Origami, Elastic hinge, Fused deposition modeling, adhesive properties, thermoplastic, Foam, Microstructure, Cells, Characterization, Visualization, Minimal surface.
• Database mining: Database selection, Classification, Multi-database mining, enantioselectivity, Database tomography, Text mining, Bibliometrics, Innovation, Information retrieval, Information extraction, Cluster, Taxonomies, Structure-based drug discovery, ligand docking, computer simulation, proteomics, protein flexibility, cyclooxygenase, prostaglandin H2 synthase, dihydrofolate reductase, database search, rank order, Decision support, Acquisition budget allocation, transcriptome, gene expression, microarray, ONCOMINE, complementarity determining regions, paratope, Molecular descriptor selection, Genetic algorithm, Stepwise approach, Fuzzy clustering, Energetic materials, Combinatorial design, High-throughput screening.
• Graph mining: Big graphs, data mining, Pattern mining, Graph processing frameworks, Combinatorial chemistry, Malware, Detection, Unknown malware, Market basket analysis, Retail, Product network, Big data, Overlap communities, Online social networks, Statistical analysis, Data modeling, Emotion recognition, Facial landmarks, gSpan algorithm, Binary cat swarm optimization (BCSO), Neural network, Building operational data analysis, Unsupervised data mining, Frequent subgraph mining, Anomaly detection, Dominating set, vertices of a graph, metaheuristic algorithms, E-commerce, Cold chain, Massive-scale.
• Molecule mining: Dissolved organic matters, FT-ICR MS, Orbitrap MS, Solid waste, Humus, Humic substance, Soluble microbial products, molecular networking, mass spectrometry, metabolomics, Molecular recognition, Protein Data Bank (PDB), intermolecular interactions, Kernel methods, Molecular query methods, MoFa/MoSS, PolyFARM, SMIREP, Gaston, Semantics, Indexing and abstracting, Metagenomic library, Novel esterase (Est3S), Maximum Common Subgraph (MCS), Marginalized graph kernel, Pharmacophore kernel, Small Molecule Subgraph Detector (SMSD).
• Sequence mining: Metacognition, Self-regulated learning, Scientific reasoning, Game-based learning, Process data, Log files, phylogenetic analysis, Problem-solving skills, Process data, Longest common subsequence, Programme for the International Assessment of Adult Competencies (PIAAC), knowledge discovery, data mining, sequential patterns, frequent sequence, temporal association rules, Prime encoding, parallel algorithms, frequent pattern, Alarm management, Data preprocessing, Deep learning, long short-term memory unit-based model (LSTM), Weighted sequential pattern, Time-interval weight, Time-interval sequence database, Sequential pattern mining, Classification, Treatment patterns, Glioblastoma, Clustering, Business knowledge, Behavior process, Trajectories, Direct marketing.
• Digital libraries: User acceptance, system interface, organizational context, individual differences, Recommender systems, Fuzzy linguistic modeling, University digital libraries, Incomplete fuzzy linguistic preference relation, Digital library evaluation, Digital library evaluation criteria, User perspectives, Digital library use, wikis, recommender system, Hypermedia, Multimedia, Human-computer interaction, Comprehension, Learning, Memory, Computer-aided design, Computer-aided engineering, Engineering knowledge-bases, Product data management, World wide web, Network-enabled CAD/CAE, Browsing interfaces, Text mining, Keyphrase extraction, Machine learning, User service, Service innovation, communications, trends, Blind users, Visually impaired users, Usability, Ease of use, Satisfaction.
• Medical Informatics: Modeling of drug delivery systems, Tissue-engineered devices, Interaction of medical devices with biological systems, Computational models for medical implant performance, Brain-computer interface modeling, Neural network modeling for disease diagnostics, AI-driven neuroscience data analysis, Integration of cheminformatics with electronic health records, Decision support systems for personalized medicine, AI in healthcare management, Patient data analytics, machine learning for treatment optimization.
• New Focus Areas:
  Patent informatics for chemical innovation, Patent landscaping in drug discovery, Intellectual property mining with cheminformatics, Solid dispersion modeling, Pharmaceutical formulation informatics, Cannabinoid receptor informatics (CB1, CB2 modeling), Structure–Activity Relationship (SAR) studies for novel scaffolds, Scaffold hopping, Receptor-targeted molecular design in therapeutic development.

Keywords:

• Cheminformatics
• Patent Informatics
• Cannabinoid Receptors
• CB1 Reverse Agonists
• Solid Dispersion Formulations
• Pharmaceutical Informatics
• Structure–Activity Relationship (SAR)
• Scaffold Hopping
• Drug Discovery and Development
• Molecular Modeling
• Chemical Databases
• Pharmacokinetics and Pharmacodynamics
• Medicinal Chemistry Innovations
• Receptor Modulation Strategies
• Data Mining in Chemical Sciences