Chemistry Letters
Online ISSN : 1348-0715
Print ISSN : 0366-7022
ISSN-L : 0366-7022
Volume 47 , Issue 11
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  • Naruki Yoshikawa, Kei Terayama, Masato Sumita, Teruki Homma, Kenta Oon ...
    2018 Volume 47 Issue 11 Pages 1431-1434
    Published: November 05, 2018
    Released: November 05, 2018
    JOURNALS RESTRICTED ACCESS

    Automatic molecule design with machine learning and simulations has shown a remarkable ability to generate new and promising drug candidates. We propose a new population-based approach using a grammatical evolution named ChemGE, that can update a large population of molecules concurrently and evaluate with multiple simulators in parallel. In computational experiments, ChemGE succeeded in finding hundreds of candidate molecules whose affinity for thymidine kinase is better than that of known binding molecules in a database (DUD-E).

  • Hisako Sato, Keisuke Watanabe, Jun Koshoubu
    2018 Volume 47 Issue 11 Pages 1435-1437
    Published: November 05, 2018
    Released: November 05, 2018
    JOURNALS RESTRICTED ACCESS

    Temperature-dependent vibrational circular dichroism (VCD) measurements were performed in situ during the sol-gel transformation of a chiral low-molecular weight gelator, N,N′-diperfluoroheptanoyl-1,2(R,R)- or -1,2(S,S)-diaminocyclohexane in CD3CN. No VCD signal was detected for an isotropic acetonitrile solution of the gelator above 45 °C, while clear peaks appeared on the onset of gelation below 45 °C. They were assigned to the C=O stretching, NH bending and stretching vibrations related to perfluoroalkyl groups. The signal enhancement induced by gelation was ascribed to the occurrence of intermolecular vibrational coupling among the gelator molecules asymmetrically arranged within a fibril.

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