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Kenneth López-Pérez1, Juan F Avellaneda-Tamayo2, Lexin Chen1

  • 1Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA.

概括

在现代化学研究中,分子相似性是关键,特别是在机器学习 (ML) 应用中. 这篇讨论探讨了它在药物设计,化学探索和比较大型分子图书馆中的重要作用.

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