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P Douglas Renfrew on Muck Rack

P Douglas Renfrew

As seen in: BioRxiv
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Articles

CyclicCAE: A Conformational Autoencoder for Efficient Heterochiral Macrocyclic Backbone Sampling

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By Andrew Powers, Parisa Hosseinzadeh, Vikram Khipple Mulligan, P Douglas Renfrew
| BioRxiv
Abstract Macrocycles are a promising therapeutic class. The incorporation of heterochiral and non-natural chemical building-blocks presents challenges for rational design, however. With no existing machine learning methods tailored for heterochiral macrocycle design, we developed a novel convolutional autoencoder model to rapidly generate energetically favorable macrocycle backbones for heterochiral design and structure prediction.
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