PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning
Summary: With the advent of deep generative models in computational chemistry, in-silico drug design is undergoing an unprecedented transformation. Although deep learning approaches have shown potential in generating compounds with desired chemical properties, they disregard the cellular environment...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-04-01
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| Series: | iScience |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589004221002376 |