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05/03/2022
Self-focusing virtual screening with active design space pruning
High-throughput virtual screening is an indispensable technique utilized...
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04/05/2022
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
Proteins in complex with small molecule ligands represent the core of st...
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07/19/2021
Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder – Insights for practical AI-driven molecule generation
The application of deep learning to generative molecule design has shown...
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10/07/2019