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Updated: Feb 8, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
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A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

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使用蛋白质同质学和基于基的转移学习来更准确地预测结合亲和关系

Justin Purnomo1, Caitlin Kim2, Kunyang Sun1

  • 1Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of chemical information and modeling
|February 6, 2026
PubMed
概括

一个新的混合框架UCBind准确地预测了用于药物发现的蛋白质-连接体结合亲缘关系. 它将类似性转移与深度学习相结合,提高化学图书馆的效率和性能.

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The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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