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Found 3 papers, 2 papers with code
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries
Compounds proposed by our method are guaranteed to be in the library, and thus synthetically and cost-effectively accessible.
Learning physics confers pose-sensitivity in structure-based virtual screening
In drug discovery, structure-based virtual high-throughput screening (vHTS) campaigns aim to identify bioactive ligands or "hits" for therapeutic protein targets from docked poses at specific binding sites.
Sequence-guided protein structure determination using graph convolutional and recurrent networks
Single particle, cryogenic electron microscopy (cryo-EM) experiments now routinely produce high-resolution data for large proteins and their complexes.
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