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.
A new automated workflow developed by scientists at Lawrence Berkeley National Laboratory (Berkeley Lab) has the potential to allow researchers to analyze the products of their reaction experiments in real time, a key capability ...
Analytical Chemistry
Apr 8, 2024
0
42
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 ...
Analytical Chemistry
Sep 22, 2023
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18
A team of researchers from the Universities of Amsterdam and Zurich together with the Swiss company Allocyte Pharmaceuticals have for the first time been able to discover allosteric sites in a type of cell surface receptor ...
Biochemistry
Jun 28, 2023
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1
CycPeptMPDB, a novel database created by Tokyo Tech researchers, focuses on the membrane permeability of cyclic peptides and could accelerate the development of drugs based on these promising compounds. This database was ...
Biochemistry
Apr 5, 2023
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36
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 ...
Polymers
Nov 30, 2022
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143
Symmetry is a prevalent feature of nature at all scales. For example, our naked eyes can easily identify symmetries in the bodily shape of countless organisms. Symmetry is also very important in the fields of physics and ...
Analytical Chemistry
Jun 28, 2022
0
73
Two Skoltech researchers have presented a highly efficient neural network model that uses data on the structure of proteins to predict which of their parts interact with other biological molecules called peptides. Knowing ...
Biochemistry
Aug 9, 2021
0
1828
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 ...
Materials Science
Jun 11, 2021
1
30
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 ...
Analytical Chemistry
Dec 24, 2020
0
74
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 ...
Nanomaterials
Jul 27, 2020
0
385
