The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, 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.

American Chemical Society
Impact factor
4.675 (2011)

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COVID gets quantum treatment for drug discovery

Since the first known case of COVID-19 in December 2019, the disease has infected over 180 million people and killed nearly four million. A successful group of vaccines that target the coronavirus's spike protein has started ...

Machine learning aids in materials design

A long-held goal by chemists across many industries, including energy, pharmaceuticals, energetics, food additives and organic semiconductors, is to imagine the chemical structure of a new molecule and be able to predict ...

Modelling HIV fusion

An interdisciplinary team of researchers at the Indian Institute of Science (IISc) has used robust computer simulations to understand how HIV, the virus that causes AIDS, fuses with the host cell membrane. Published in the ...

Molecular crystal structures pack it in

Whether organic chemists are working on developing new molecular energetics or creating new blockbuster drugs in the pharmaceutical industry, each is searching how to optimize the chemical structure of a molecule to attain ...

Taking the guesswork out of twistronics

The twist has been taking the field of condensed matter physics by storm. No, not the 1960s dance craze made famous by Chubby Checker— the stunning discovery that two sheets of graphene, a flat honeycomb-shaped lattice ...

Chemists teach neural networks to predict properties of compounds

A new joint Russian-French-Japanese team has developed a computational model able to predict the properties of new molecules based on the analysis of fundamental chemical laws. The study, titled "Using AI methods for the ...

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