Virtual screening using Rosetta software and an online server was employed to design a proteolysis-targeting chimera drug targeting p300 for prostate cancer therapy. Rosetta calculated the overall interface binding score and fold stability score. The amino acid with the highest frequency at each interface site was selected for generating the final peptide sequence, which was CPWIWDGDNKDDNSTDGGGSGGGTSFEQFWAWLWP. This new drug showed effective p300 degradation and cancer cell-killing capabilities in castration-resistant, AR^– and neuroendocrine prostate cancer cells.

中文翻译：

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 人工智能用于药物发现

使用 Rosetta 软件和在线服务器进行虚拟筛选，设计了一种针对 p300 的蛋白水解嵌合药物，用于前列腺癌治疗。 Rosetta 计算了总体界面结合分数和折叠稳定性分数。选择每个界面位点出现频率最高的氨基酸来生成最终的肽序列，即CPWIWDGDNKDDNSTDGGGSGGGTSFEQFWAWLWP。这种新药在去势抵抗细胞、AR^细胞和神经内分泌前列腺癌细胞中表现出有效的 p300 降解和癌细胞杀伤能力。