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.

Publisher
American Chemical Society
Website
http://pubs.acs.org/journal/jcisd8
Impact factor
4.675 (2011)

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Machine-learning-boosted drug discovery with 10-fold time reduction

Boosting virtual screening with machine learning allowed for a 10-fold time reduction in the processing of 1.56 billion drug-like molecules. Researchers from the University of Eastern Finland teamed up with industry and supercomputers ...

Machine-learning model instantly predicts polymer properties

Hundreds of millions of tons of polymer materials are produced globally for use in a vast and ever-growing application space with new material demands such as green chemistry polymers, consumer packaging, adhesives, automotive ...

'Hotspot mapping' accelerates early-phase drug design

The amount of structural data on protein drug targets continues to grow. However, successfully mining this data to form testable hypotheses that drive drug discovery can prove challenging. Selectivity for the target protein ...

Screening study identifies inhibitor of key COVID virus enzyme

When the COVID-19 pandemic hit, scientists across the U.S. Department of Energy's (DOE) national laboratory complex turned to the nation's most powerful supercomputers and other tools to discover molecules that might treat ...

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