Multi-Property De Novo Drug Design Using Deep Learning-Based Knowledge Distillation and Reinforcement Learning
Liuying Wang, Lu Zhao, Lijuan Cui, Chang Liu et autres
Computer-aided de novo drug design has been widely explored for early-stage drug discovery, yet the multi-property optimization of novel molecules remains challenging. We aimed to develop a de novo drug design model to efficiently optimize multiple properties simultaneously. We developed a teacher-student-interaction …
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International Journal of Molecular Sciences