Journal of Chemical Information and Modeling

The Journal of Chemical Information and Modeling (JCIM) publishes papers reporting new methodologies in chemical informatics and molecular modeling and its applications with experimental validation. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer simulation using molecular dynamics and free energy methods, machine learning on 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 for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. JCIM will not consider straightforward applications of molecular docking methods to a single target system without adequate experimental validation.

Chemists, computer scientists, and information specialists look to JCIM for insightful research studies, programming innovations, reviews, perspectives, and viewpoints to keep current with advances in this integral, multidisciplinary field.

As a member of this community – author, reader, or reviewer -- you’ll stay abreast of advances and applications in molecular modeling, developments in multi-scale modeling, use of mathematical theory and computer science techniques in chemical problems, substructure search systems, pattern recognition, and clustering, analysis of chemical and physical data, database search systems, graphics, and natural language interfaces, bibliometric and citation analysis, and synthesis design, and reaction databases.