Aims & Scope

The Journal of Chemical Information and Modeling (JCIM) is a bi-weekly peer-reviewed journal that publishes papers reporting new methodologies in chemical informatics and molecular modeling and its application and validation by experimental means. As a member of this community – author, reader, or reviewer -- you’ll stay abreast of advances and applications in molecular simulation, developments in multi-scale modeling, artificial intelligence, and machine learning models applied to chemical and biological data, computer science techniques applied to chemical problems, pattern recognition, clustering, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods and algorithms and their implementation in software, and analysis of chemical and physical data.

    Computer simulation using molecular dynamics and free energy methods
    Machine learning models of chemical and biological data
    Combined quantum mechanical/molecular mechanical (QM/MM) multi-scale simulations
    Computer-aided molecular design of new materials, catalysts, or ligands
    Development of new computational methods or efficient algorithms implemented in software
    Biopharmaceutical chemistry, including analyses of biological activity and other applications related to drug discovery

The journal does not consider straightforward applications of molecular docking methods to a single target system without adequate experimental validation.