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基于回归的积极学习,以实现超大图书馆对接的可访问加速.

Egor Marin1, Margarita Kovaleva1, Maria Kadukova1,2

  • 1Research Center for Molecular Mechanisms of Aging and Age-related Diseases, Moscow Institute of Physics and Technology, Dolgoprudny 141701, Russia.

Journal of chemical information and modeling
|December 29, 2023
PubMed
概括

使用简单模型进行主动学习,通过显著降低虚拟查中的计算成本,加速基于结构的药物发现. 这种方法有效地识别出高亲和度的化合物,使药物发现更容易获得.

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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