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Front Cover: r-BRICS – A Revised BRICS Module That Breaks Ring Structures and Carbon Chains (ChemMedChem 4/2024)
ChemMedChem ( IF 3.4 ) Pub Date : 2024-02-16 , DOI: 10.1002/cmdc.202400051 Leili Zhang 1 , Vasumitra Rao 1 , Wendy Cornell 1
ChemMedChem ( IF 3.4 ) Pub Date : 2024-02-16 , DOI: 10.1002/cmdc.202400051 Leili Zhang 1 , Vasumitra Rao 1 , Wendy Cornell 1
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The Front Cover compares the fragmentation task performed by BRICS and r-BRICS on a randomly generated molecule. Original BRICS emphasizes synthetic accessibility, therefore often leaving large ring systems intact. The newly developed tool r-BRICS adds in more synthetically accessible rules, yielding overall smaller fragments. Optionally, r-BRICS provides aggressive types of cuts that breaks apart conjugated, fused rings. This option yields fragments with less chemical accessibility but more evenly distributed number of heavy atoms, fit for specific tasks such as coarse-grained simulations. More information can be found in the Research Article by Leili Zhang, Vasumitra Rao, and Wendy Cornell.
更新日期：2024-02-17
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