Booth认为当前AI主要在已知靶点和骨架上普及设计能力,训练集之外预测能力很差。
但关键在于,当今的AI主要是在已知靶点、已知药物骨架和已知生物学周围实现设计的民主化。大多数AI模型的训练集涉及“已知”的药物发现领域,在这些数据集之外的预测能力很差。原文 (en)
But, critically, AI today is predominantly democratizing design around known targets, known drug scaffolds, and known biology. The training sets for most AI models involve the “known” drug discovery landscape, and predictive ability outside of those sets is poor