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03/13/2023
Uni-RXN: A Unified Framework Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation
Chemical reactions are the fundamental building blocks of drug design an...
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12/24/2019
TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network
Molecular fingerprints are the workhorse in ligand-based drug discovery....
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08/20/2019
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning
The ultimate goal of drug design is to find novel compounds with desirab...
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01/18/2018
