36 citations · 45 across the 4 of their papers we have counts for
Showing 2020Show all
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q-bio.QM2020★ 3 cited
Dynamics-based peptide-MHC binding optimization by a convolutional variational autoencoder: a use-case model for CASTELO
David Bell, Giacomo Domeniconi, Chih-Chieh Yang +3
An unsolved challenge in the development of antigen specific immunotherapies is determining the optimal antigens to target. Comprehension of antigen-MHC binding is paramount toward…
cs.LG2020
CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method
Leili Zhang, Giacomo Domeniconi, Chih-Chieh Yang +3
Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more t…