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Updated: Jul 10, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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Published on: April 13, 2022

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关于真实验证分子生成模型的困难:对公开和专有数据的案例研究

Koichi Handa1,2, Morgan C Thomas3, Michiharu Kageyama4

  • 1Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. ko.handa@teijin.co.jp.

Journal of cheminformatics
|November 22, 2023
PubMed
概括

生成模型努力从早期数据中重新发现中期/后期药物化合物. 对新分子设计的追溯验证具有挑战性,突出了算法设计和现实世界药物发现过程之间的差异.

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Heuristic Mining of Hierarchical Genotypes and Accessory Genome Loci in Bacterial Populations

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