34 citations · 95 across the 8 of their papers we have counts for
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q-bio.QM2021
Structure-aware generation of drug-like molecules
Pavol Drotár, Arian Rokkum Jamasb, Ben Day +2
Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in…
q-bio.QM2018
Structure-Based Networks for Drug Validation
Cătălina Cangea, Arturas Grauslys, Pietro Liò +1
Classifying chemicals according to putative modes of action (MOAs) is of paramount importance in the context of risk assessment. However, current methods are only able to handle a…