Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natu...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2017-12-01
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| Series: | ACS Central Science |
| Online Access: | http://dx.doi.org/10.1021/acscentsci.7b00512 |