Enhanced Ligand Discovery through Generative AI and Latent-Space Exploration: Application to the Mizoroki-Heck Reaction DOI Creative Commons
Wenxin Lu, Haote Li, Jan Paul Menzel

и другие.

Опубликована: Март 1, 2024

The identification of catalysts that promote chemical reactions is a critical challenge in the production pharmaceuticals. One main bottlenecks this process synthesis vast libraries precatalysts, although assessing catalyst effectiveness can be rapidly conducted through high-throughput experimentation. rational design and development high-performing precatalysts circumvent lead to important advances. In study, we apply transformer-based Kernel-Elastic Autoencoder (KAE) equipped with conditioned latent space, enabling targeted generation ligands desired steric electronic properties. Our KAE model has facilitated monodentate alkynylphosphine, dubbed MachinePhos A, as an effective precatalyst for forming carbon-carbon bond. Its utility was demonstrated experimentally Mizoroki-Heck reaction, using variety nitrogen-rich arenes pertinent pharmaceutical applications.

Язык: Английский

Enhanced Ligand Discovery through Generative AI and Latent-Space Exploration: Application to the Mizoroki-Heck Reaction DOI Creative Commons
Wenxin Lu, Haote Li, Jan Paul Menzel

и другие.

Опубликована: Март 1, 2024

The identification of catalysts that promote chemical reactions is a critical challenge in the production pharmaceuticals. One main bottlenecks this process synthesis vast libraries precatalysts, although assessing catalyst effectiveness can be rapidly conducted through high-throughput experimentation. rational design and development high-performing precatalysts circumvent lead to important advances. In study, we apply transformer-based Kernel-Elastic Autoencoder (KAE) equipped with conditioned latent space, enabling targeted generation ligands desired steric electronic properties. Our KAE model has facilitated monodentate alkynylphosphine, dubbed MachinePhos A, as an effective precatalyst for forming carbon-carbon bond. Its utility was demonstrated experimentally Mizoroki-Heck reaction, using variety nitrogen-rich arenes pertinent pharmaceutical applications.

Язык: Английский

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