Electron-density-informed effective and reliable de novo molecular design and optimization with ED2Mol
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M Li, K Song, J He, M Zhao, G You, J Zhong…
Nature Machine …, 2025
nature.com
Generative drug design opens avenues for discovering novel compounds within the vast chemical space rather than conventional screening against limited libraries. However, the practical utility of the generated molecules is frequently constrained, as many designs prioritize a narrow range of pharmacological properties and neglect physical reliability, which hinders the success rate of subsequent wet-laboratory evaluations. Here, to address this, we propose ED2Mol, a deep learning-based approach that leverages fundamental …
