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We acknowledge support from the National Natural Science Foundation of China (nos. 52306103 and 52120105009) and China Postdoctoral Science Foundation (nos. BX20220200 and 2023M732199). C.-W.Q. acknowledges financial support from the Ministry of Education, Republic of Singapore (grant no. A-80001...
深度生成模型在药物从头设计领域受到广泛关注。然而,针对新靶点合理设计配体分子仍然具有挑战性,特别是在控制生成分子的性质方面。 在这里,受到 DNA 编码化合物库技术的启发,湖南大学和西安电子科技大学的研究人员提出了 DeepBlock,这是一种基于块(block)的配体生成深度学习方法,可根据目标蛋白质序列进行定制,同时实现精确...
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