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Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00982
Abstract: Fragment-based drug discovery is a widely used strategy for drug design in both academic and pharmaceutical industries. Although fragments can be linked to generate candidate compounds by the latest deep generative models, generating linkers with…
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Keywords:
fragment linking;
reinforcement learning;
fragment;
drlinker ... See more keywords
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Published in 2022 at "ACS chemical biology"
DOI: 10.1021/acschembio.1c00880
Abstract: RNA molecules can show high levels of cooperativity in their global folding and interactions with divalent ions. However, cooperativity at individual ligand-RNA interaction sites remains poorly understood. Here, we investigated the binding of thiamine and…
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Keywords:
fragment linking;
cooperativity;
mdp;
rna ... See more keywords