DOE OSTI · code-154053
PNNL-CompBio/3D_Scaffold
Abstract
A domain-aware generative framework that takes 3D coordinates of the molecule and scaffold as an input and generates 3D coordinates of novel therapeutic candidates as an output while preserving the desired scaffolds. We show that our model generates predominantly valid, unique, novel, and experimentally synthesizable molecules that have drug-like properties similar to the molecules in the training set
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Kumar, Neeraj [Pacific Northwest National Laboratory], McNaughton, Andrew [University of California, Riverside], Joshi, Rajendra [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Bontha, Mridula [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]. 2025-04-15. PNNL-CompBio/3D_Scaffold. https://doi.org/10.11578/dc.20250415.4
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