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.
First announced by the World Health Organization on Nov. 26, 2021, the SARS-CoV-2 omicron variant spread rapidly around the world, becoming the dominant variant in the U.S. and elsewhere. Now, researchers report in ACS Infectious ...
Feb 16, 2022
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The Drug Design and Molecular Topology Unit group of the University of Valencia has shown that certain macrolide antibiotics (used in respiratory tract infections), including clarithromycin and azithromycin, can prevent the ...
Apr 26, 2021
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Researchers from Skoltech (Maxim Fedorov's group, CDISE) and the German Research Center for Environmental Health, Helmholtz Zentrum München (HMGU; Igor Tetko's group) have developed an enhanced drug candidate toxicity prediction ...
Jan 25, 2019
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Bristol scientists have demonstrated a new virtual reality [VR] technique which should help in developing drugs against the SARS-CoV-2 virus—and enable researchers to share models and collaborate in new ways. The innovative ...
Nov 12, 2020
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Researchers have developed a computational model for human MEK1, a protein with potential as a drug target for a variety of human cancers.
Apr 3, 2019
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