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Updated: May 30, 2025

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fragSMILES作为一种化学字符串符号,用于高级碎片和chirality表示

Fabrizio Mastrolorito1, Fulvio Ciriaco2, Maria Vittoria Togo1

  • 1Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy.

Communications chemistry
|January 29, 2025
PubMed
概括

一种新的基于字符串的分子表示法,fragSMILES,通过捕获性和提高化学解释性来增强新型药物设计. 这种方法克服了微笑和自拍等现有符号的局限性,用于生成具有理想性质的分子.

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